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

C14H17NO3 — CID 117370338

IUPAC4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc2[nH]cc(C)c12
InChIInChI=1S/C14H17NO3/c1-9-8-15-11-7-6-10(4-3-5-12(16)17)14(18-2)13(9)11/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyMKOAHAJGEDRKMR-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.89
Rot. Bonds5

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

4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid (PubChem CID 117370338) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
PubChem CID117370338
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc2[nH]cc(C)c12
InChIInChI=1S/C14H17NO3/c1-9-8-15-11-7-6-10(4-3-5-12(16)17)14(18-2)13(9)11/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyMKOAHAJGEDRKMR-UHFFFAOYSA-N
XLogP2.89
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
CID 96598099
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
2-hydroxy-2-(4-methoxy-3-methyl-1H-indol-5-yl)acetic acid
CID 117341836
2-(4-chloro-3-methyl-1H-indol-5-yl)acetic acid
CID 174764483
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid
CID 82390563
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid?
The IUPAC name of 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid (CID 117370338) is 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid.
What is the SMILES notation for 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid?
The canonical SMILES for 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid is COc1c(CCCC(=O)O)ccc2[nH]cc(C)c12.
What is the InChIKey of 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid?
The InChIKey is MKOAHAJGEDRKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-8-15-11-7-6-10(4-3-5-12(16)17)14(18-2)13(9)11/h6-8,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid?
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid is sourced from PubChem (CID 117370338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).