4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile

C13H14N2O — CID 82471108

IUPAC4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile
SMILESCN1C(=O)Cc2cc(CCCC#N)ccc21
InChIInChI=1S/C13H14N2O/c1-15-12-6-5-10(4-2-3-7-14)8-11(12)9-13(15)16/h5-6,8H,2-4,9H2,1H3
InChIKeyNFZHNPUVSFAGDN-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.05
Rot. Bonds3

About 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile

4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile (PubChem CID 82471108) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile.

Molecular Properties

Compound Name4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile
PubChem CID82471108
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile
SMILESCN1C(=O)Cc2cc(CCCC#N)ccc21
InChIInChI=1S/C13H14N2O/c1-15-12-6-5-10(4-2-3-7-14)8-11(12)9-13(15)16/h5-6,8H,2-4,9H2,1H3
InChIKeyNFZHNPUVSFAGDN-UHFFFAOYSA-N
XLogP2.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile 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

3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
CID 82471110
3-[5-[2-(methylamino)ethyl]-2-oxo-3H-indol-1-yl]propanenitrile
CID 115231217
methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
CID 82350338
3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile
CID 116855309
N-(cyanomethyl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 82477992
1-methyl-5-(3-oxobutyl)-3H-indol-2-one
CID 82471813
1-methyl-5-[2-(propan-2-ylamino)ethyl]-3H-indol-2-one
CID 82475334
1-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116837087
1-methyl-5-[2-[methyl(sulfanylmethyl)amino]ethyl]-3H-indol-2-one
CID 115228405
5-[2-[aminomethyl(methyl)amino]ethyl]-1-methyl-3H-indol-2-one
CID 115226209
4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile
CID 82477778
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]butane-1-sulfonamide
CID 110788593

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile?
The IUPAC name of 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile (CID 82471108) is 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile.
What is the SMILES notation for 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile?
The canonical SMILES for 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile is CN1C(=O)Cc2cc(CCCC#N)ccc21.
What is the InChIKey of 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile?
The InChIKey is NFZHNPUVSFAGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-15-12-6-5-10(4-2-3-7-14)8-11(12)9-13(15)16/h5-6,8H,2-4,9H2,1H3.
What are the key properties of 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile?
4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile is sourced from PubChem (CID 82471108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).