(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C20H16N2O2 — CID 74766365

IUPAC(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)C(=O)c2c[nH]c3cccc(C)c23)c1
InChIInChI=1S/C20H16N2O2/c1-13-5-3-8-18-19(13)17(12-22-18)20(23)15(11-21)9-14-6-4-7-16(10-14)24-2/h3-10,12,22H,1-2H3/b15-9-
InChIKeyKYMNLXJYBATHEW-DHDCSXOGSA-N
MW316.36 g/mol
LogP4.27
Rot. Bonds4

About (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 74766365) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID74766365
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)C(=O)c2c[nH]c3cccc(C)c23)c1
InChIInChI=1S/C20H16N2O2/c1-13-5-3-8-18-19(13)17(12-22-18)20(23)15(11-21)9-14-6-4-7-16(10-14)24-2/h3-10,12,22H,1-2H3/b15-9-
InChIKeyKYMNLXJYBATHEW-DHDCSXOGSA-N
XLogP4.27
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
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

(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4827524
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
CID 135028802
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046251
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 74766365) is (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)C(=O)c2c[nH]c3cccc(C)c23)c1.
What is the InChIKey of (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is KYMNLXJYBATHEW-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-13-5-3-8-18-19(13)17(12-22-18)20(23)15(11-21)9-14-6-4-7-16(10-14)24-2/h3-10,12,22H,1-2H3/b15-9-.
What are the key properties of (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 316.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 74766365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).