2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile

C17H11ClN2 — CID 3893073

IUPAC2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1c[nH]c2ccccc12)c1ccccc1Cl
InChIInChI=1S/C17H11ClN2/c18-16-7-3-1-5-14(16)12(10-19)9-13-11-20-17-8-4-2-6-15(13)17/h1-9,11,20H
InChIKeyAKVAJGUMDSMNKJ-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.89
Rot. Bonds2

About 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile

2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile (PubChem CID 3893073) has the molecular formula C17H11ClN2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile
PubChem CID3893073
Molecular FormulaC17H11ClN2
Molecular Weight278.74 g/mol
Exact Mass278.06
IUPAC Name2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1c[nH]c2ccccc12)c1ccccc1Cl
InChIInChI=1S/C17H11ClN2/c18-16-7-3-1-5-14(16)12(10-19)9-13-11-20-17-8-4-2-6-15(13)17/h1-9,11,20H
InChIKeyAKVAJGUMDSMNKJ-UHFFFAOYSA-N
XLogP4.89
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile (CID 3893073) is 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile is N#CC(=Cc1c[nH]c2ccccc12)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is AKVAJGUMDSMNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2/c18-16-7-3-1-5-14(16)12(10-19)9-13-11-20-17-8-4-2-6-15(13)17/h1-9,11,20H.
What are the key properties of 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 278.74 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 3893073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).