3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid

C15H19NO3 — CID 82500848

IUPAC3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid
SMILESCOc1cc(C)cc2c(C)c(CCC(=O)O)n(C)c12
InChIInChI=1S/C15H19NO3/c1-9-7-11-10(2)12(5-6-14(17)18)16(3)15(11)13(8-9)19-4/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeyPCVQVHLEXNXXCG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.82
Rot. Bonds4

About 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid

3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid (PubChem CID 82500848) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid
PubChem CID82500848
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid
SMILESCOc1cc(C)cc2c(C)c(CCC(=O)O)n(C)c12
InChIInChI=1S/C15H19NO3/c1-9-7-11-10(2)12(5-6-14(17)18)16(3)15(11)13(8-9)19-4/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeyPCVQVHLEXNXXCG-UHFFFAOYSA-N
XLogP2.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(7-methoxy-1,4-dimethylindol-2-yl)propanoic acid
CID 84741857
7-methoxy-1,2,3-trimethylindole-5-carboxylic acid
CID 84696644
2-(3-methoxy-2,5-dimethylphenyl)acetic acid
CID 118998759
3-(5,7-dimethoxy-1-methylindol-3-yl)propanoic acid
CID 82501282
2-amino-1-(7-methoxy-1,2,5-trimethylindol-3-yl)ethanol
CID 82498764
2-(2-methoxy-3,5-dimethylphenoxy)acetic acid
CID 84677573
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane
CID 145435875
N-[(3-bromo-7-methoxy-1,5-dimethylindol-2-yl)methyl]cyclopropanamine
CID 84646070
methyl 5,7-dimethoxy-1,3-dimethylindole-2-carboxylate
CID 15395202
2-(7-methoxy-1,4-dimethylindol-2-yl)acetic acid
CID 83859941
2-(2-bromo-6-methoxy-4-methylphenoxy)acetic acid
CID 172907938

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid?
The IUPAC name of 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid (CID 82500848) is 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid?
The canonical SMILES for 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid is COc1cc(C)cc2c(C)c(CCC(=O)O)n(C)c12.
What is the InChIKey of 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid?
The InChIKey is PCVQVHLEXNXXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-7-11-10(2)12(5-6-14(17)18)16(3)15(11)13(8-9)19-4/h7-8H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid?
3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1,3,5-trimethylindol-2-yl)propanoic acid is sourced from PubChem (CID 82500848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).