4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid

C13H14ClNO2 — CID 117382729

IUPAC4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid
SMILESCc1cc2cc(Cl)c(CCCC(=O)O)cc2[nH]1
InChIInChI=1S/C13H14ClNO2/c1-8-5-10-6-11(14)9(7-12(10)15-8)3-2-4-13(16)17/h5-7,15H,2-4H2,1H3,(H,16,17)
InChIKeyXMLPSCSTKONPQT-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.54
Rot. Bonds4

About 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid

4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid (PubChem CID 117382729) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid
PubChem CID117382729
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid
SMILESCc1cc2cc(Cl)c(CCCC(=O)O)cc2[nH]1
InChIInChI=1S/C13H14ClNO2/c1-8-5-10-6-11(14)9(7-12(10)15-8)3-2-4-13(16)17/h5-7,15H,2-4H2,1H3,(H,16,17)
InChIKeyXMLPSCSTKONPQT-UHFFFAOYSA-N
XLogP3.54
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-chloro-2-methyl-1H-indol-6-yl)methyl]cyclopropan-1-amine
CID 117341468
3-(5-chloro-1H-indol-6-yl)propanoic acid
CID 96590312
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
carbon dioxide;5-chloro-6-methoxy-2-methyl-1H-indole
CID 161417002
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid
CID 117329471
4-(3-chloro-6-methyl-2-pyridinyl)butanoic acid
CID 83886143
5-(5-chloro-2-methyl-1H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117447014
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
6-(2,5-dihydroxy-1H-pyrrol-3-yl)hexanoic acid
CID 123209377

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid?
The IUPAC name of 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid (CID 117382729) is 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid?
The canonical SMILES for 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid is Cc1cc2cc(Cl)c(CCCC(=O)O)cc2[nH]1.
What is the InChIKey of 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid?
The InChIKey is XMLPSCSTKONPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8-5-10-6-11(14)9(7-12(10)15-8)3-2-4-13(16)17/h5-7,15H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid?
4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid has a molecular weight of 251.71 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-1H-indol-6-yl)butanoic acid is sourced from PubChem (CID 117382729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).