(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C22H14N2OS — CID 122190054

IUPAC(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1cccs1
InChIInChI=1S/C22H14N2OS/c23-14-16(22(25)20-11-6-12-26-20)13-18-17-9-4-5-10-19(17)24-21(18)15-7-2-1-3-8-15/h1-13,24H/b16-13+
InChIKeyAKRNSOZODRGNSB-DTQAZKPQSA-N
MW354.43 g/mol
LogP5.69
Rot. Bonds4

About (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 122190054) has the molecular formula C22H14N2OS and a molecular weight of 354.43 g/mol. Its IUPAC name is (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID122190054
Molecular FormulaC22H14N2OS
Molecular Weight354.43 g/mol
Exact Mass354.08
IUPAC Name(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1cccs1
InChIInChI=1S/C22H14N2OS/c23-14-16(22(25)20-11-6-12-26-20)13-18-17-9-4-5-10-19(17)24-21(18)15-7-2-1-3-8-15/h1-13,24H/b16-13+
InChIKeyAKRNSOZODRGNSB-DTQAZKPQSA-N
XLogP5.69
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.69
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)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 122190054) is (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is N#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1cccs1.
What is the InChIKey of (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is AKRNSOZODRGNSB-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H14N2OS/c23-14-16(22(25)20-11-6-12-26-20)13-18-17-9-4-5-10-19(17)24-21(18)15-7-2-1-3-8-15/h1-13,24H/b16-13+.
What are the key properties of (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 354.43 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 122190054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).