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

C12H12ClNO — CID 2405282

IUPAC(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Cl
InChIInChI=1S/C12H12ClNO/c1-7(13)12(15)11-8(2)14-10-6-4-3-5-9(10)11/h3-7,14H,1-2H3/t7-/m0/s1
InChIKeyCOXOTSLMVCSSMG-ZETCQYMHSA-N
MW221.69 g/mol
LogP3.29
Rot. Bonds2

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

(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 2405282) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID2405282
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Cl
InChIInChI=1S/C12H12ClNO/c1-7(13)12(15)11-8(2)14-10-6-4-3-5-9(10)11/h3-7,14H,1-2H3/t7-/m0/s1
InChIKeyCOXOTSLMVCSSMG-ZETCQYMHSA-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'}

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Related Compounds

2-chloro-1-(2-phenyl-1H-indol-3-yl)propan-1-one
CID 43140038
2-ethyl-3-methyl-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 82254393
2-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 43161219
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
CID 170645728
CID 170645728
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360
2-(2-methyl-1H-indol-3-yl)-2-oxo-N,N-di(propan-2-yl)acetamide
CID 7117468
3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682281
3-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682279
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 2405282) is (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Cl.
What is the InChIKey of (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is COXOTSLMVCSSMG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-7(13)12(15)11-8(2)14-10-6-4-3-5-9(10)11/h3-7,14H,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-chloro-1-(2-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 (2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 2405282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).