2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid

C14H17NO3 — CID 125426095

IUPAC2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid
SMILESCCCCc1c(C(=O)O)c2cc(O)ccc2n1C
InChIInChI=1S/C14H17NO3/c1-3-4-5-12-13(14(17)18)10-8-9(16)6-7-11(10)15(12)2/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyHSVUOSSRMHYOTH-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.92
Rot. Bonds4

About 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid

2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid (PubChem CID 125426095) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid
PubChem CID125426095
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid
SMILESCCCCc1c(C(=O)O)c2cc(O)ccc2n1C
InChIInChI=1S/C14H17NO3/c1-3-4-5-12-13(14(17)18)10-8-9(16)6-7-11(10)15(12)2/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyHSVUOSSRMHYOTH-UHFFFAOYSA-N
XLogP2.92
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid?
The IUPAC name of 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid (CID 125426095) is 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid?
The canonical SMILES for 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid is CCCCc1c(C(=O)O)c2cc(O)ccc2n1C.
What is the InChIKey of 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid?
The InChIKey is HSVUOSSRMHYOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-5-12-13(14(17)18)10-8-9(16)6-7-11(10)15(12)2/h6-8,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid?
2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 125426095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).