ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

C29H32F2N2O3S — CID 177344282

IUPACethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2cc(C3=CCN(C4CCCC4)CC3)c(O)cc12
InChIInChI=1S/C29H32F2N2O3S/c1-3-36-29(35)28-22-16-26(34)21(18-10-12-33(13-11-18)20-6-4-5-7-20)15-24(22)32(2)25(28)17-37-27-9-8-19(30)14-23(27)31/h8-10,14-16,20,34H,3-7,11-13,17H2,1-2H3
InChIKeyZEVNKPQNTWBMPW-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.66
Rot. Bonds7

About ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 177344282) has the molecular formula C29H32F2N2O3S and a molecular weight of 526.65 g/mol. Its IUPAC name is ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID177344282
Molecular FormulaC29H32F2N2O3S
Molecular Weight526.65 g/mol
Exact Mass526.21
IUPAC Nameethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2cc(C3=CCN(C4CCCC4)CC3)c(O)cc12
InChIInChI=1S/C29H32F2N2O3S/c1-3-36-29(35)28-22-16-26(34)21(18-10-12-33(13-11-18)20-6-4-5-7-20)15-24(22)32(2)25(28)17-37-27-9-8-19(30)14-23(27)31/h8-10,14-16,20,34H,3-7,11-13,17H2,1-2H3
InChIKeyZEVNKPQNTWBMPW-UHFFFAOYSA-N
XLogP6.66
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 177344328
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
ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
CID 177344250
ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643729
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
ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
CID 177344391
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
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
ethyl 6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 143754515
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
CID 177344406

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 177344282) is ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2cc(C3=CCN(C4CCCC4)CC3)c(O)cc12.
What is the InChIKey of ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is ZEVNKPQNTWBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O3S/c1-3-36-29(35)28-22-16-26(34)21(18-10-12-33(13-11-18)20-6-4-5-7-20)15-24(22)32(2)25(28)17-37-27-9-8-19(30)14-23(27)31/h8-10,14-16,20,34H,3-7,11-13,17H2,1-2H3.
What are the key properties of ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 526.65 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 177344282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).