(Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile

C20H13N3S — CID 77105620

IUPAC(Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccnc1)c1c(-c2ccsc2)[nH]c2ccccc12
InChIInChI=1S/C20H13N3S/c21-11-16(10-14-4-3-8-22-12-14)19-17-5-1-2-6-18(17)23-20(19)15-7-9-24-13-15/h1-10,12-13,23H/b16-10+
InChIKeyLRXHCCSRHPKQJM-MHWRWJLKSA-N
MW327.41 g/mol
LogP5.36
Rot. Bonds3

About (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile

(Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 77105620) has the molecular formula C20H13N3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile
PubChem CID77105620
Molecular FormulaC20H13N3S
Molecular Weight327.41 g/mol
Exact Mass327.08
IUPAC Name(Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccnc1)c1c(-c2ccsc2)[nH]c2ccccc12
InChIInChI=1S/C20H13N3S/c21-11-16(10-14-4-3-8-22-12-14)19-17-5-1-2-6-18(17)23-20(19)15-7-9-24-13-15/h1-10,12-13,23H/b16-10+
InChIKeyLRXHCCSRHPKQJM-MHWRWJLKSA-N
XLogP5.36
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile (CID 77105620) is (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile is N#C/C(=C\c1cccnc1)c1c(-c2ccsc2)[nH]c2ccccc12.
What is the InChIKey of (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is LRXHCCSRHPKQJM-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H13N3S/c21-11-16(10-14-4-3-8-22-12-14)19-17-5-1-2-6-18(17)23-20(19)15-7-9-24-13-15/h1-10,12-13,23H/b16-10+.
What are the key properties of (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile?
(Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 327.41 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-pyridin-3-yl-2-(2-thiophen-3-yl-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 77105620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).