2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid

C15H19NO2 — CID 117365476

IUPAC2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid
SMILESCc1c(C)n(C)c2cc(CC(C)C(=O)O)ccc12
InChIInChI=1S/C15H19NO2/c1-9(15(17)18)7-12-5-6-13-10(2)11(3)16(4)14(13)8-12/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyWEZMGEVQQBURGF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.06
Rot. Bonds3

About 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid

2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid (PubChem CID 117365476) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid
PubChem CID117365476
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid
SMILESCc1c(C)n(C)c2cc(CC(C)C(=O)O)ccc12
InChIInChI=1S/C15H19NO2/c1-9(15(17)18)7-12-5-6-13-10(2)11(3)16(4)14(13)8-12/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyWEZMGEVQQBURGF-UHFFFAOYSA-N
XLogP3.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3-trimethylindol-6-yl)propan-2-amine
CID 117308494
3-(2,3-dimethylindazol-6-yl)-2-methylpropanoic acid
CID 84726656
6-(isocyanomethyl)-1,2,3-trimethylindole
CID 83485141
3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid
CID 117368315
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-methyl-3-(1-methyl-3-oxo-2H-indazol-5-yl)propanoic acid
CID 105494198
1-(1,2,3-trimethylindol-5-yl)propan-2-amine
CID 115006318
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
CID 82514060
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid (CID 117365476) is 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid is Cc1c(C)n(C)c2cc(CC(C)C(=O)O)ccc12.
What is the InChIKey of 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
The InChIKey is WEZMGEVQQBURGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-9(15(17)18)7-12-5-6-13-10(2)11(3)16(4)14(13)8-12/h5-6,8-9H,7H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid is sourced from PubChem (CID 117365476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).