(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid

C18H12N2O2 — CID 6438504

IUPAC(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+
InChIKeyBIZNHCWFGNKBBZ-JLHYYAGUSA-N
MW288.31 g/mol
LogP3.62
Rot. Bonds3

About (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid

(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid (PubChem CID 6438504) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid
PubChem CID6438504
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+
InChIKeyBIZNHCWFGNKBBZ-JLHYYAGUSA-N
XLogP3.62
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid (CID 6438504) is (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid is N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid?
The InChIKey is BIZNHCWFGNKBBZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+.
What are the key properties of (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid?
(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid has a molecular weight of 288.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 6438504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).