1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone

C13H14ClNO — CID 117119721

IUPAC1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone
SMILESCC(=O)c1cn(C(C)C)c2cccc(Cl)c12
InChIInChI=1S/C13H14ClNO/c1-8(2)15-7-10(9(3)16)13-11(14)5-4-6-12(13)15/h4-8H,1-3H3
InChIKeyIPJATQMHOBGTTK-UHFFFAOYSA-N
MW235.71 g/mol
LogP4.08
Rot. Bonds2

About 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone

1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone (PubChem CID 117119721) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone
PubChem CID117119721
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone
SMILESCC(=O)c1cn(C(C)C)c2cccc(Cl)c12
InChIInChI=1S/C13H14ClNO/c1-8(2)15-7-10(9(3)16)13-11(14)5-4-6-12(13)15/h4-8H,1-3H3
InChIKeyIPJATQMHOBGTTK-UHFFFAOYSA-N
XLogP4.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]ethanone
CID 123233603
2-(4-chloro-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
CID 117119738
N-[(4-chloro-1-propan-2-ylindol-3-yl)methyl]cyclopropanamine
CID 117171695
4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
CID 117172066
1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
CID 117119563
5,7-dichloro-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 82252234
5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115041211
1-(4-hydroxy-1-methylindol-3-yl)ethanone
CID 82655872
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
1-[(2S)-2-[(3-acetyl-4-chloroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
CID 147585859
1-(1-ethyl-4-methylindol-3-yl)ethanone
CID 117119610
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone?
The IUPAC name of 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone (CID 117119721) is 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone is CC(=O)c1cn(C(C)C)c2cccc(Cl)c12.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone?
The InChIKey is IPJATQMHOBGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8(2)15-7-10(9(3)16)13-11(14)5-4-6-12(13)15/h4-8H,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone?
1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone has a molecular weight of 235.71 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone is sourced from PubChem (CID 117119721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).