(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile

C18H12N2O3 — CID 21159221

IUPAC(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O3/c19-9-12(18(23)11-5-6-16(21)17(22)8-11)7-13-10-20-15-4-2-1-3-14(13)15/h1-8,10,20-22H/b12-7-
InChIKeyTTZDOBVWBQXGDC-GHXNOFRVSA-N
MW304.31 g/mol
LogP3.37
Rot. Bonds3

About (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile

(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile (PubChem CID 21159221) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile
PubChem CID21159221
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O3/c19-9-12(18(23)11-5-6-16(21)17(22)8-11)7-13-10-20-15-4-2-1-3-14(13)15/h1-8,10,20-22H/b12-7-
InChIKeyTTZDOBVWBQXGDC-GHXNOFRVSA-N
XLogP3.37
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)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-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
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471
(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 23476689
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate
CID 2368300
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168
(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374759
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
CID 118715226
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
CID 4115390

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile (CID 21159221) is (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile is N#C/C(=C/c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is TTZDOBVWBQXGDC-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H12N2O3/c19-9-12(18(23)11-5-6-16(21)17(22)8-11)7-13-10-20-15-4-2-1-3-14(13)15/h1-8,10,20-22H/b12-7-.
What are the key properties of (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
(Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 304.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 21159221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).