1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one

C24H16ClNO — CID 155167852

IUPAC1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1c(Cl)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C24H16ClNO/c25-24-23(22(27)16-15-18-9-3-1-4-10-18)20-13-7-8-14-21(20)26(24)17-19-11-5-2-6-12-19/h1-14H,17H2
InChIKeyZCPJXXLRVZLEHF-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.58
Rot. Bonds3

About 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one

1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one (PubChem CID 155167852) has the molecular formula C24H16ClNO and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one
PubChem CID155167852
Molecular FormulaC24H16ClNO
Molecular Weight369.85 g/mol
Exact Mass369.09
IUPAC Name1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1c(Cl)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C24H16ClNO/c25-24-23(22(27)16-15-18-9-3-1-4-10-18)20-13-7-8-14-21(20)26(24)17-19-11-5-2-6-12-19/h1-14H,17H2
InChIKeyZCPJXXLRVZLEHF-UHFFFAOYSA-N
XLogP5.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one (CID 155167852) is 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)c1c(Cl)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one?
The InChIKey is ZCPJXXLRVZLEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO/c25-24-23(22(27)16-15-18-9-3-1-4-10-18)20-13-7-8-14-21(20)26(24)17-19-11-5-2-6-12-19/h1-14H,17H2.
What are the key properties of 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one?
1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one has a molecular weight of 369.85 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 155167852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).