chloro 2-(1H-indol-3-yl)butanoate

C12H12ClNO2 — CID 174769517

IUPACchloro 2-(1H-indol-3-yl)butanoate
SMILESCCC(C(=O)OCl)c1c[nH]c2ccccc12
InChIInChI=1S/C12H12ClNO2/c1-2-8(12(15)16-13)10-7-14-11-6-4-3-5-9(10)11/h3-8,14H,2H2,1H3
InChIKeyJDBVYGJUXVJPFR-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.36
Rot. Bonds3

About chloro 2-(1H-indol-3-yl)butanoate

chloro 2-(1H-indol-3-yl)butanoate (PubChem CID 174769517) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is chloro 2-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namechloro 2-(1H-indol-3-yl)butanoate
PubChem CID174769517
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Namechloro 2-(1H-indol-3-yl)butanoate
SMILESCCC(C(=O)OCl)c1c[nH]c2ccccc12
InChIInChI=1S/C12H12ClNO2/c1-2-8(12(15)16-13)10-7-14-11-6-4-3-5-9(10)11/h3-8,14H,2H2,1H3
InChIKeyJDBVYGJUXVJPFR-UHFFFAOYSA-N
XLogP3.36
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(1R)-1-(1H-indol-3-yl)-2-methylbutan-1-amine
CID 171197987
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
chloro 3-(1H-indol-3-yl)octanoate
CID 175312008
2-(1H-indol-3-yl)butanedioic acid
CID 588708

Frequently Asked Questions

What is the IUPAC name of chloro 2-(1H-indol-3-yl)butanoate?
The IUPAC name of chloro 2-(1H-indol-3-yl)butanoate (CID 174769517) is chloro 2-(1H-indol-3-yl)butanoate.
What is the SMILES notation for chloro 2-(1H-indol-3-yl)butanoate?
The canonical SMILES for chloro 2-(1H-indol-3-yl)butanoate is CCC(C(=O)OCl)c1c[nH]c2ccccc12.
What is the InChIKey of chloro 2-(1H-indol-3-yl)butanoate?
The InChIKey is JDBVYGJUXVJPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-8(12(15)16-13)10-7-14-11-6-4-3-5-9(10)11/h3-8,14H,2H2,1H3.
What are the key properties of chloro 2-(1H-indol-3-yl)butanoate?
chloro 2-(1H-indol-3-yl)butanoate has a molecular weight of 237.69 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 174769517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).