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

C13H15NO3 — CID 96598099

IUPAC3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)ccc2[nH]cc(C)c12
InChIInChI=1S/C13H15NO3/c1-8-7-14-10-5-3-9(4-6-11(15)16)13(17-2)12(8)10/h3,5,7,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyLCKFNFPPJVMARB-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.50
Rot. Bonds4

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

3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid (PubChem CID 96598099) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
PubChem CID96598099
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)ccc2[nH]cc(C)c12
InChIInChI=1S/C13H15NO3/c1-8-7-14-10-5-3-9(4-6-11(15)16)13(17-2)12(8)10/h3,5,7,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyLCKFNFPPJVMARB-UHFFFAOYSA-N
XLogP2.50
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
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
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
3-(3-methyl-1H-indol-7-yl)propanoic acid
CID 66917746
3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(3-methyl-1H-indol-6-yl)propanoic acid
CID 117205078
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117488028
3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid
CID 153427175
3-(2-methoxy-3,4-dimethylphenyl)-1-phenylpropan-1-one
CID 103434291

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid?
The IUPAC name of 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid (CID 96598099) is 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid is COc1c(CCC(=O)O)ccc2[nH]cc(C)c12.
What is the InChIKey of 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid?
The InChIKey is LCKFNFPPJVMARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-7-14-10-5-3-9(4-6-11(15)16)13(17-2)12(8)10/h3,5,7,14H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid?
3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid is sourced from PubChem (CID 96598099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).