methyl 3-(cyanomethyl)-1H-indole-7-carboxylate

C12H10N2O2 — CID 909098

IUPACmethyl 3-(cyanomethyl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(CC#N)c[nH]c12
InChIInChI=1S/C12H10N2O2/c1-16-12(15)10-4-2-3-9-8(5-6-13)7-14-11(9)10/h2-4,7,14H,5H2,1H3
InChIKeyAEAVORAMLPFFTE-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.02
Rot. Bonds2

About methyl 3-(cyanomethyl)-1H-indole-7-carboxylate

methyl 3-(cyanomethyl)-1H-indole-7-carboxylate (PubChem CID 909098) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-1H-indole-7-carboxylate
PubChem CID909098
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namemethyl 3-(cyanomethyl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(CC#N)c[nH]c12
InChIInChI=1S/C12H10N2O2/c1-16-12(15)10-4-2-3-9-8(5-6-13)7-14-11(9)10/h2-4,7,14H,5H2,1H3
InChIKeyAEAVORAMLPFFTE-UHFFFAOYSA-N
XLogP2.02
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(cyanomethyl)-1H-indole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891
2-(7-methoxy-1H-indol-3-yl)acetonitrile
CID 604224
methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
2-(7-chloro-1H-indol-3-yl)acetonitrile
CID 10559597
methyl 2-chloro-3-cyano-1H-indole-7-carboxylate
CID 56605259
methyl 2-amino-3-cyano-1H-indole-7-carboxylate
CID 156876787
methyl 3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indole-7-carboxylate
CID 69458822
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575
1-chloro-3-ethoxyisoquinoline;3-ethoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
CID 161277361
methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate
CID 11797373
methyl 2-cyano-3-ethylbenzoate
CID 129259589

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-1H-indole-7-carboxylate (CID 909098) is methyl 3-(cyanomethyl)-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-1H-indole-7-carboxylate is COC(=O)c1cccc2c(CC#N)c[nH]c12.
What is the InChIKey of methyl 3-(cyanomethyl)-1H-indole-7-carboxylate?
The InChIKey is AEAVORAMLPFFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-16-12(15)10-4-2-3-9-8(5-6-13)7-14-11(9)10/h2-4,7,14H,5H2,1H3.
What are the key properties of methyl 3-(cyanomethyl)-1H-indole-7-carboxylate?
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)-1H-indole-7-carboxylate is sourced from PubChem (CID 909098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).