1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one

C13H14ClNO — CID 166554148

IUPAC1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H14ClNO/c1-8(2)13(16)5-9-7-15-12-4-3-10(14)6-11(9)12/h3-4,6-8,15H,5H2,1-2H3
InChIKeySCFJGAFUCXPGII-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.59
Rot. Bonds3

About 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one

1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one (PubChem CID 166554148) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
PubChem CID166554148
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H14ClNO/c1-8(2)13(16)5-9-7-15-12-4-3-10(14)6-11(9)12/h3-4,6-8,15H,5H2,1-2H3
InChIKeySCFJGAFUCXPGII-UHFFFAOYSA-N
XLogP3.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-chloro-1H-indol-3-yl)acetate
CID 21122976
4-(5-chloro-1H-indol-3-yl)butan-2-one
CID 28806460
2-(5-chloro-1H-indol-3-yl)-N-methoxyacetamide
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2-(5-chloro-1H-indol-3-yl)-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58842077
2-(5-chloro-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
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1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
2-(5-chloro-1H-indol-3-yl)ethyl-propan-2-ylazanium;ethane
CID 170598946
N-butyl-2-(5-chloro-1H-indol-3-yl)-N-methylacetamide
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N-(3-acetamidopropyl)-2-(5-chloro-1H-indol-3-yl)acetamide
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2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
N-[[1-(5-chloro-1H-indol-3-yl)cyclopropyl]methyl]-2-methylpropanamide
CID 113085126
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CID 69068794

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one (CID 166554148) is 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one is CC(C)C(=O)Cc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one?
The InChIKey is SCFJGAFUCXPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8(2)13(16)5-9-7-15-12-4-3-10(14)6-11(9)12/h3-4,6-8,15H,5H2,1-2H3.
What are the key properties of 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one?
1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one has a molecular weight of 235.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one is sourced from PubChem (CID 166554148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).