2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid

C14H16ClNO3 — CID 67243433

IUPAC2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)[nH]c2ccc(OC)c(Cl)c12
InChIInChI=1S/C14H16ClNO3/c1-4-8(14(17)18)11-7(2)16-9-5-6-10(19-3)13(15)12(9)11/h5-6,8,16H,4H2,1-3H3,(H,17,18)
InChIKeyRIAFHQYQZJDWMI-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.72
Rot. Bonds4

About 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid

2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid (PubChem CID 67243433) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid
PubChem CID67243433
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)[nH]c2ccc(OC)c(Cl)c12
InChIInChI=1S/C14H16ClNO3/c1-4-8(14(17)18)11-7(2)16-9-5-6-10(19-3)13(15)12(9)11/h5-6,8,16H,4H2,1-3H3,(H,17,18)
InChIKeyRIAFHQYQZJDWMI-UHFFFAOYSA-N
XLogP3.72
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid
CID 57355928
2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
CID 19919980
[4-(4-ethoxybutan-2-yl)-5-methoxy-2-methyl-1H-indol-3-yl]-phenylmethanone
CID 70576922
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
(3,4-dichloro-5-methoxy-1H-indol-2-yl)-(1H-indazol-5-yl)methanone
CID 121485512
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid
CID 174457777
acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate
CID 160559602
bis(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 143294111
2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid
CID 91307297
2-amino-2-(2-chloro-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84794912
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
CID 84801808
(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 82279144

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid (CID 67243433) is 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid is CCC(C(=O)O)c1c(C)[nH]c2ccc(OC)c(Cl)c12.
What is the InChIKey of 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid?
The InChIKey is RIAFHQYQZJDWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-4-8(14(17)18)11-7(2)16-9-5-6-10(19-3)13(15)12(9)11/h5-6,8,16H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid?
2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid has a molecular weight of 281.74 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 67243433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).