2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone

C21H21ClN2O — CID 5130025

IUPAC2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCC1
InChIInChI=1S/C21H21ClN2O/c22-18-7-5-6-16(12-18)14-24-15-17(19-8-1-2-9-20(19)24)13-21(25)23-10-3-4-11-23/h1-2,5-9,12,15H,3-4,10-11,13-14H2
InChIKeyAYUABQVNUVYXHX-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.51
Rot. Bonds4

About 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone

2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 5130025) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID5130025
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCC1
InChIInChI=1S/C21H21ClN2O/c22-18-7-5-6-16(12-18)14-24-15-17(19-8-1-2-9-20(19)24)13-21(25)23-10-3-4-11-23/h1-2,5-9,12,15H,3-4,10-11,13-14H2
InChIKeyAYUABQVNUVYXHX-UHFFFAOYSA-N
XLogP4.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone 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 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone (CID 5130025) is 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone is O=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCC1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is AYUABQVNUVYXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c22-18-7-5-6-16(12-18)14-24-15-17(19-8-1-2-9-20(19)24)13-21(25)23-10-3-4-11-23/h1-2,5-9,12,15H,3-4,10-11,13-14H2.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 352.87 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 5130025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).