(E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide

C18H13N3O — CID 809569

IUPAC(E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C18H13N3O/c19-11-13(18(20)22)10-15-14-8-4-5-9-16(14)21-17(15)12-6-2-1-3-7-12/h1-10,21H,(H2,20,22)/b13-10+
InChIKeyOIKNTAGTPOLQJF-JLHYYAGUSA-N
MW287.32 g/mol
LogP3.23
Rot. Bonds3

About (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide

(E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide (PubChem CID 809569) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide
PubChem CID809569
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name(E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C18H13N3O/c19-11-13(18(20)22)10-15-14-8-4-5-9-16(14)21-17(15)12-6-2-1-3-7-12/h1-10,21H,(H2,20,22)/b13-10+
InChIKeyOIKNTAGTPOLQJF-JLHYYAGUSA-N
XLogP3.23
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-phenyl-1H-indol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide (CID 809569) is (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide is N#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide?
The InChIKey is OIKNTAGTPOLQJF-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H13N3O/c19-11-13(18(20)22)10-15-14-8-4-5-9-16(14)21-17(15)12-6-2-1-3-7-12/h1-10,21H,(H2,20,22)/b13-10+.
What are the key properties of (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide?
(E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide has a molecular weight of 287.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-phenyl-1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 809569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).