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

C28H34ClFN2O3S — CID 177344265

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

ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride (PubChem CID 177344265) has the molecular formula C28H34ClFN2O3S and a molecular weight of 533.11 g/mol. Its IUPAC name is ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride
• PubChem CID: 177344265
• Molecular Formula: C28H34ClFN2O3S
• Molecular Weight: 533.11 g/mol
• Exact Mass: 532.20
• IUPAC Name: ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(CSc2ccc(F)cc2C)n(C)c2cc(C3=CCN(C(C)C)CC3)c(O)cc12.Cl
• InChI: InChI=1S/C28H33FN2O3S.ClH/c1-6-34-28(33)27-22-15-25(32)21(19-9-11-31(12-10-19)17(2)3)14-23(22)30(5)24(27)16-35-26-8-7-20(29)13-18(26)4;/h7-9,13-15,17,32H,6,10-12,16H2,1-5H3;1H
• InChIKey: RKGYLBYWRFIUCR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.11
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride (CID 177344265) is ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride.

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

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

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

The InChIKey is RKGYLBYWRFIUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S.ClH/c1-6-34-28(33)27-22-15-25(32)21(19-9-11-31(12-10-19)17(2)3)14-23(22)30(5)24(27)16-35-26-8-7-20(29)13-18(26)4;/h7-9,13-15,17,32H,6,10-12,16H2,1-5H3;1H.

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

ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride has a molecular weight of 533.11 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 177344265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).