Structural Complex
Chemical ID: A1BHJ
IUPAC Name: (2E)-3-{4-[(1R,3R)-2-(bicyclo[1.1.1]pentan-1-yl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl}prop-2-enoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C23CC(C2)C3)cc1
InChI: InChI=1S/C22H22N2/c1-2-6-16(7-3-1)21-20-18(17-8-4-5-9-19(17)23-20)10-11-24(21)22-12-15(13-22)14-22/h1-9,15,21,23H,10-14H2/t15-,21-,22-/m1/s1
InChI Key: WHHYLRWHQIYNKP-UJUVCNOISA-N
Physiochemical Descriptor:
Formula: C26 H24 F2 N2 O2
Molecular weight: 434.478
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2E)-3-{4-[(1R,3R)-2-(bicyclo[1.1.1]pentan-1-yl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl}prop-2-enoic acid
OpenEye OEToolkits 3.1.0.0 (~{E})-3-[4-[(1~{R},3~{R})-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-bis(fluoranyl)phenyl]prop-2-enoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)/C=C/c1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1C12CC(C1)C2
InChI InChI 1.06 InChI=1S/C26H24F2N2O2/c1-14-8-18-17-4-2-3-5-21(17)29-24(18)25(30(14)26-11-16(12-26)13-26)23-19(27)9-15(10-20(23)28)6-7-22(31)32/h2-7,9-10,14,16,25,29H,8,11-13H2,1H3,(H,31,32)/b7-6+/t14-,16-,25-,26-/m1/s1
InChIKey InChI 1.06 HGFYTUMJTQXEII-DOKAAIGPSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C45CC(C4)C5)c6c(F)cc(\C=C\C(O)=O)cc6F
SMILES CACTVS 3.385 C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C45CC(C4)C5)c6c(F)cc(C=CC(O)=O)cc6F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1C45CC(C4)C5)c6c(cc(cc6F)/C=C/C(=O)O)F
SMILES OpenEye OEToolkits 3.1.0.0 CC1Cc2c3ccccc3[nH]c2C(N1C45CC(C4)C5)c6c(cc(cc6F)C=CC(=O)O)F
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