2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid

C19H25NO3 — CID 10519428

IUPAC2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2CC1CCCCC1
InChIInChI=1S/C19H25NO3/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/h8-10,14H,3-7,11-12H2,1-2H3,(H,21,22)
InChIKeyKIXAKHKXHGKUJE-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.17
Rot. Bonds5

About 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 10519428) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID10519428
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2CC1CCCCC1
InChIInChI=1S/C19H25NO3/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/h8-10,14H,3-7,11-12H2,1-2H3,(H,21,22)
InChIKeyKIXAKHKXHGKUJE-UHFFFAOYSA-N
XLogP4.17
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.17
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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid (CID 10519428) is 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is KIXAKHKXHGKUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/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/h8-10,14H,3-7,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 315.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 10519428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).