2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one

C12H12ClNO — CID 43163342

IUPAC2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1ccc2c(C(=O)C(C)Cl)c[nH]c2c1
InChIInChI=1S/C12H12ClNO/c1-7-3-4-9-10(12(15)8(2)13)6-14-11(9)5-7/h3-6,8,14H,1-2H3
InChIKeyNYNRQTGTELCMPT-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.29
Rot. Bonds2

About 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one

2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 43163342) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one
PubChem CID43163342
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1ccc2c(C(=O)C(C)Cl)c[nH]c2c1
InChIInChI=1S/C12H12ClNO/c1-7-3-4-9-10(12(15)8(2)13)6-14-11(9)5-7/h3-6,8,14H,1-2H3
InChIKeyNYNRQTGTELCMPT-UHFFFAOYSA-N
XLogP3.29
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-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 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one (CID 43163342) is 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one is Cc1ccc2c(C(=O)C(C)Cl)c[nH]c2c1.
What is the InChIKey of 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is NYNRQTGTELCMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-7-3-4-9-10(12(15)8(2)13)6-14-11(9)5-7/h3-6,8,14H,1-2H3.
What are the key properties of 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one?
2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 221.69 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 43163342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).