Structural Complex
Chemical ID: A1MBM
IUPAC Name: indole-1-carbaldehyde
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2[nH]ccc2c1
InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C9 H7 N O
Molecular weight: 145.158
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 11
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 indole-1-carbaldehyde
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C9H7NO/c11-7-10-6-5-8-3-1-2-4-9(8)10/h1-7H
InChIKey InChI 1.06 JZWXUCFEVWHNKB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=Cn1ccc2ccccc12
SMILES CACTVS 3.385 O=Cn1ccc2ccccc12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)ccn2C=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)ccn2C=O
Chemical Database Mapping
Database Reference ID
PubChem 181562
SureChEMBL 98129
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