ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate

C34H38N2O3S — CID 177344307

About ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate

ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate (PubChem CID 177344307) has the molecular formula C34H38N2O3S and a molecular weight of 554.76 g/mol. Its IUPAC name is ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate
• PubChem CID: 177344307
• Molecular Formula: C34H38N2O3S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.26
• IUPAC Name: ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(C3=CCN(C)CC3)c(O)cc12
• InChI: InChI=1S/C34H38N2O3S/c1-6-39-34(38)33-28-19-31(37)27(26-13-15-35(5)16-14-26)18-29(28)36(20-25-10-7-22(2)8-11-25)30(33)21-40-32-12-9-23(3)17-24(32)4/h7-13,17-19,37H,6,14-16,20-21H2,1-5H3
• InChIKey: VRJRTEMVLLGHNG-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate?

The IUPAC name of ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate (CID 177344307) is ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate?

The canonical SMILES for ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(C3=CCN(C)CC3)c(O)cc12.

What is the InChIKey of ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate?

The InChIKey is VRJRTEMVLLGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3S/c1-6-39-34(38)33-28-19-31(37)27(26-13-15-35(5)16-14-26)18-29(28)36(20-25-10-7-22(2)8-11-25)30(33)21-40-32-12-9-23(3)17-24(32)4/h7-13,17-19,37H,6,14-16,20-21H2,1-5H3.

What are the key properties of ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate?

ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate has a molecular weight of 554.76 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate is sourced from PubChem (CID 177344307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).