4-(5-chloro-1H-indol-3-yl)butan-2-one

C12H12ClNO — CID 28806460

IUPAC4-(5-chloro-1H-indol-3-yl)butan-2-one
SMILESCC(=O)CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO/c1-8(15)2-3-9-7-14-12-5-4-10(13)6-11(9)12/h4-7,14H,2-3H2,1H3
InChIKeyKVXZOLZJLARROU-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.34
Rot. Bonds3

About 4-(5-chloro-1H-indol-3-yl)butan-2-one

4-(5-chloro-1H-indol-3-yl)butan-2-one (PubChem CID 28806460) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-(5-chloro-1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-chloro-1H-indol-3-yl)butan-2-one
PubChem CID28806460
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name4-(5-chloro-1H-indol-3-yl)butan-2-one
SMILESCC(=O)CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO/c1-8(15)2-3-9-7-14-12-5-4-10(13)6-11(9)12/h4-7,14H,2-3H2,1H3
InChIKeyKVXZOLZJLARROU-UHFFFAOYSA-N
XLogP3.34
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 4-(5-chloro-1H-indol-3-yl)butanoate
CID 18175108
1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
CID 166554148
2-(5-chloro-1H-indol-3-yl)acetate
CID 21122976
5-chloro-3-[2-(2-ethylphenyl)ethyl]-1H-indole
CID 90747819
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
2-(5-chloro-1H-indol-3-yl)ethylazanium chloride
CID 11736386
4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
CID 82499388
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 124607872
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
N-[1-(5-chloro-1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 69068794
4-[5-[tert-butyl(dimethyl)silyl]oxy-1H-indol-3-yl]butan-2-one
CID 24853704
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-indol-3-yl)butan-2-one?
The IUPAC name of 4-(5-chloro-1H-indol-3-yl)butan-2-one (CID 28806460) is 4-(5-chloro-1H-indol-3-yl)butan-2-one.
What is the SMILES notation for 4-(5-chloro-1H-indol-3-yl)butan-2-one?
The canonical SMILES for 4-(5-chloro-1H-indol-3-yl)butan-2-one is CC(=O)CCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 4-(5-chloro-1H-indol-3-yl)butan-2-one?
The InChIKey is KVXZOLZJLARROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8(15)2-3-9-7-14-12-5-4-10(13)6-11(9)12/h4-7,14H,2-3H2,1H3.
What are the key properties of 4-(5-chloro-1H-indol-3-yl)butan-2-one?
4-(5-chloro-1H-indol-3-yl)butan-2-one has a molecular weight of 221.69 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 28806460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).