5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid

C25H28N2O3 — CID 177344390

IUPAC5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c3cc(O)c(C4=CCN(C(C)C)CC4)cc32)cc1
InChIInChI=1S/C25H28N2O3/c1-16(2)26-10-8-19(9-11-26)20-12-23-21(13-24(20)28)22(25(29)30)15-27(23)14-18-6-4-17(3)5-7-18/h4-8,12-13,15-16,28H,9-11,14H2,1-3H3,(H,29,30)
InChIKeyOTRRQSLLFVSAMV-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.90
Rot. Bonds5

About 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid

5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid (PubChem CID 177344390) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid
PubChem CID177344390
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c3cc(O)c(C4=CCN(C(C)C)CC4)cc32)cc1
InChIInChI=1S/C25H28N2O3/c1-16(2)26-10-8-19(9-11-26)20-12-23-21(13-24(20)28)22(25(29)30)15-27(23)14-18-6-4-17(3)5-7-18/h4-8,12-13,15-16,28H,9-11,14H2,1-3H3,(H,29,30)
InChIKeyOTRRQSLLFVSAMV-UHFFFAOYSA-N
XLogP4.90
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-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 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid?
The IUPAC name of 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid (CID 177344390) is 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid is Cc1ccc(Cn2cc(C(=O)O)c3cc(O)c(C4=CCN(C(C)C)CC4)cc32)cc1.
What is the InChIKey of 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid?
The InChIKey is OTRRQSLLFVSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16(2)26-10-8-19(9-11-26)20-12-23-21(13-24(20)28)22(25(29)30)15-27(23)14-18-6-4-17(3)5-7-18/h4-8,12-13,15-16,28H,9-11,14H2,1-3H3,(H,29,30).
What are the key properties of 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid?
5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylic acid is sourced from PubChem (CID 177344390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).