(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile

C18H12N2O3 — CID 5329274

IUPAC(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2[nH]ccc2c1)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O3/c19-10-14(18(23)13-2-4-16(21)17(22)9-13)8-11-1-3-15-12(7-11)5-6-20-15/h1-9,20-22H/b14-8+
InChIKeyTWEQSBKXFOZXRA-RIYZIHGNSA-N
MW304.31 g/mol
LogP3.37
Rot. Bonds3

About (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile

(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile (PubChem CID 5329274) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile
PubChem CID5329274
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2[nH]ccc2c1)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O3/c19-10-14(18(23)13-2-4-16(21)17(22)9-13)8-11-1-3-15-12(7-11)5-6-20-15/h1-9,20-22H/b14-8+
InChIKeyTWEQSBKXFOZXRA-RIYZIHGNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile (CID 5329274) is (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile is N#C/C(=C\c1ccc2[nH]ccc2c1)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
The InChIKey is TWEQSBKXFOZXRA-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H12N2O3/c19-10-14(18(23)13-2-4-16(21)17(22)9-13)8-11-1-3-15-12(7-11)5-6-20-15/h1-9,20-22H/b14-8+.
What are the key properties of (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile?
(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-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 (E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 5329274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).