Structural Complex
Chemical ID: A1I6S
IUPAC Name: 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(cyclopentylmethoxy)benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccccc1)n1nc(-c2ccccc2OCC2CCCC2)c2ccccc21
InChI: InChI=1S/C26H24N2O2/c29-26(20-12-2-1-3-13-20)28-23-16-8-6-14-21(23)25(27-28)22-15-7-9-17-24(22)30-18-19-10-4-5-11-19/h1-3,6-9,12-17,19H,4-5,10-11,18H2
InChI Key: DMBXXEGWGUFPKC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H21 Cl2 F3 N2 O4
Molecular weight: 577.379
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(cyclopentylmethoxy)benzoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H21Cl2F3N2O4/c29-17-9-11-22-19(13-17)25(34-35(22)26(36)24-20(28(31,32)33)6-3-7-21(24)30)18-10-8-16(27(37)38)12-23(18)39-14-15-4-1-2-5-15/h3,6-13,15H,1-2,4-5,14H2,(H,37,38)
InChIKey InChI 1.06 LFVBUTLTUQINGT-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc(c(OCC2CCCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES CACTVS 3.385 OC(=O)c1ccc(c(OCC2CCCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCC5)C(=O)O)Cl)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCC5)C(=O)O)Cl)C(F)(F)F
Feedback Form
Name
Email
Institute
Feedback