2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile

C21H18N2O — CID 3448697

IUPAC2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H18N2O/c1-14(2)16-9-7-15(8-10-16)11-17(12-22)21(24)19-13-23-20-6-4-3-5-18(19)20/h3-11,13-14,23H,1-2H3
InChIKeyKRZYWLUQFGPESL-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.08
Rot. Bonds4

About 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile

2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (PubChem CID 3448697) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
PubChem CID3448697
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H18N2O/c1-14(2)16-9-7-15(8-10-16)11-17(12-22)21(24)19-13-23-20-6-4-3-5-18(19)20/h3-11,13-14,23H,1-2H3
InChIKeyKRZYWLUQFGPESL-UHFFFAOYSA-N
XLogP5.08
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile 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

(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
CID 35694398
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 91944227
(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 102382486
3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 74273782
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 18267675
2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
CID 66640851
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
CID 7889014
N-(2-cyanopropyl)-1H-indole-3-carboxamide
CID 62651700

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (CID 3448697) is 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is CC(C)c1ccc(C=C(C#N)C(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The InChIKey is KRZYWLUQFGPESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-14(2)16-9-7-15(8-10-16)11-17(12-22)21(24)19-13-23-20-6-4-3-5-18(19)20/h3-11,13-14,23H,1-2H3.
What are the key properties of 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile has a molecular weight of 314.39 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3448697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).