Structural Complex
Chemical ID: A1E30
IUPAC Name: [(2~{S},3~{R})-2-(dimethylamino)-6-methoxy-7-methyl-3-oxidanyl-5,8-bis(oxidanylidene)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C=CC(=O)c2c1cc1n2CCC1
InChI: InChI=1S/C11H9NO2/c13-9-3-4-10(14)11-8(9)6-7-2-1-5-12(7)11/h3-4,6H,1-2,5H2
InChI Key: TUMNEHWNVYHXOD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C17 H21 N3 O6
Molecular weight: 363.365
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 26
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{S},3~{R})-2-(dimethylamino)-6-methoxy-7-methyl-3-oxidanyl-5,8-bis(oxidanylidene)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C17H21N3O6/c1-7-13(21)12-10(15(23)16(7)25-4)8(6-26-17(18)24)11-14(22)9(19(2)3)5-20(11)12/h9,14,22H,5-6H2,1-4H3,(H2,18,24)/t9-,14+/m0/s1
InChIKey InChI 1.06 DNKFUANDGKEVCZ-LKFCYVNXSA-N
SMILES_CANONICAL CACTVS 3.385 COC1=C(C)C(=O)c2n3C[C@@H]([C@@H](O)c3c(COC(N)=O)c2C1=O)N(C)C
SMILES CACTVS 3.385 COC1=C(C)C(=O)c2n3C[CH]([CH](O)c3c(COC(N)=O)c2C1=O)N(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@H]3O)N(C)C)COC(=O)N)OC
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N(C)C)COC(=O)N)OC
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