2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid

C19H19NO3 — CID 1372

IUPAC2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1
InChIInChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyZEKCBTQHDTUHRJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.63
Rot. Bonds5

About 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid

2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid (PubChem CID 1372) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid
PubChem CID1372
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1
InChIInChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyZEKCBTQHDTUHRJ-UHFFFAOYSA-N
XLogP3.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic 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-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid (CID 1372) is 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid?
The InChIKey is ZEKCBTQHDTUHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid?
2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid has a molecular weight of 309.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid is sourced from PubChem (CID 1372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).