(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile

C19H14N2O2 — CID 9336304

IUPAC(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccccc1C(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H14N2O2/c1-23-18-9-5-3-7-16(18)19(22)13(11-20)10-14-12-21-17-8-4-2-6-15(14)17/h2-10,12,21H,1H3/b13-10+
InChIKeyZKXNHXOZRILQCQ-JLHYYAGUSA-N
MW302.33 g/mol
LogP3.97
Rot. Bonds4

About (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile

(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile (PubChem CID 9336304) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
PubChem CID9336304
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccccc1C(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H14N2O2/c1-23-18-9-5-3-7-16(18)19(22)13(11-20)10-14-12-21-17-8-4-2-6-15(14)17/h2-10,12,21H,1H3/b13-10+
InChIKeyZKXNHXOZRILQCQ-JLHYYAGUSA-N
XLogP3.97
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.97
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

3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 74273782
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
(E)-2-cyano-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 876651
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 1181989
(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 21159221
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
CID 118715226
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471
(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
CID 9336325
(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046251
methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 51044911

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile (CID 9336304) is (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile is COc1ccccc1C(=O)/C(C#N)=C/c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is ZKXNHXOZRILQCQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-23-18-9-5-3-7-16(18)19(22)13(11-20)10-14-12-21-17-8-4-2-6-15(14)17/h2-10,12,21H,1H3/b13-10+.
What are the key properties of (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 302.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9336304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).