2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile

C18H11N3O — CID 85433682

IUPAC2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile
SMILESN#CC(=C1Nc2ccccc2C1=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H11N3O/c19-9-13(14-10-20-15-7-3-1-5-11(14)15)17-18(22)12-6-2-4-8-16(12)21-17/h1-8,10,20-21H
InChIKeySGKBIGPQADGHEV-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.71
Rot. Bonds1

About 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile

2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile (PubChem CID 85433682) has the molecular formula C18H11N3O and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile
PubChem CID85433682
Molecular FormulaC18H11N3O
Molecular Weight285.31 g/mol
Exact Mass285.09
IUPAC Name2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile
SMILESN#CC(=C1Nc2ccccc2C1=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H11N3O/c19-9-13(14-10-20-15-7-3-1-5-11(14)15)17-18(22)12-6-2-4-8-16(12)21-17/h1-8,10,20-21H
InChIKeySGKBIGPQADGHEV-UHFFFAOYSA-N
XLogP3.71
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3-oxo-1H-indol-2-ylidene)-2-phenylacetonitrile
CID 6210968
3-[1H-indol-3-yl(phenyl)methylidene]-1H-indol-2-one
CID 90891015
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
CID 66640851
3-[(3-chlorophenyl)-(1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 91467411
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
3-(1H-indole-3-carbonyl)oxetane-3-carbonitrile
CID 116922272
N-cyano-4-oxo-1H-quinoline-3-carboxamide
CID 79195085
(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile
CID 53214353
N'-(4-cyanophenyl)sulfonyl-1H-indole-3-carbohydrazide
CID 26980172
5-(1H-indole-3-carbonyl)pyrazine-2-carbonitrile
CID 146879070
N-(4-cyanophenyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 27161298

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile?
The IUPAC name of 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile (CID 85433682) is 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile?
The canonical SMILES for 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile is N#CC(=C1Nc2ccccc2C1=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile?
The InChIKey is SGKBIGPQADGHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O/c19-9-13(14-10-20-15-7-3-1-5-11(14)15)17-18(22)12-6-2-4-8-16(12)21-17/h1-8,10,20-21H.
What are the key properties of 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile?
2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile has a molecular weight of 285.31 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-(3-oxo-1H-indol-2-ylidene)acetonitrile is sourced from PubChem (CID 85433682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).