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

C37H45ClN2O3S — CID 177344301

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

ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride (PubChem CID 177344301) has the molecular formula C37H45ClN2O3S and a molecular weight of 633.30 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride
• PubChem CID: 177344301
• Molecular Formula: C37H45ClN2O3S
• Molecular Weight: 633.30 g/mol
• Exact Mass: 632.28
• IUPAC Name: ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(C3=CCN(C(C)C)CC3)c(O)cc12.Cl
• InChI: InChI=1S/C37H44N2O3S.ClH/c1-8-42-37(41)35-31-20-34(40)30(29-13-15-38(16-14-29)23(2)3)19-32(31)39(21-28-11-9-24(4)10-12-28)33(35)22-43-36-26(6)17-25(5)18-27(36)7;/h9-13,17-20,23,40H,8,14-16,21-22H2,1-7H3;1H
• InChIKey: ZAXLEMFHAHSBGG-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.30
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride (CID 177344301) is ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride.

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

The canonical SMILES for ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(C3=CCN(C(C)C)CC3)c(O)cc12.Cl.

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

The InChIKey is ZAXLEMFHAHSBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O3S.ClH/c1-8-42-37(41)35-31-20-34(40)30(29-13-15-38(16-14-29)23(2)3)19-32(31)39(21-28-11-9-24(4)10-12-28)33(35)22-43-36-26(6)17-25(5)18-27(36)7;/h9-13,17-20,23,40H,8,14-16,21-22H2,1-7H3;1H.

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

ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride has a molecular weight of 633.30 g/mol, XLogP of 9.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 177344301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).