ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate

C32H33FN2O3S — CID 177344391

IUPACethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2C)n(Cc2ccc(C)cc2)c2cc(C3=CCNCC3)c(O)cc12
InChIInChI=1S/C32H33FN2O3S/c1-4-38-32(37)31-26-17-29(36)25(23-11-13-34-14-12-23)16-27(26)35(18-22-7-5-20(2)6-8-22)28(31)19-39-30-10-9-24(33)15-21(30)3/h5-11,15-17,34,36H,4,12-14,18-19H2,1-3H3
InChIKeyBHJCSRLMJNERNH-UHFFFAOYSA-N
MW544.69 g/mol
LogP7.00
Rot. Bonds8

About ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate

ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate (PubChem CID 177344391) has the molecular formula C32H33FN2O3S and a molecular weight of 544.69 g/mol. Its IUPAC name is ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
PubChem CID177344391
Molecular FormulaC32H33FN2O3S
Molecular Weight544.69 g/mol
Exact Mass544.22
IUPAC Nameethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2C)n(Cc2ccc(C)cc2)c2cc(C3=CCNCC3)c(O)cc12
InChIInChI=1S/C32H33FN2O3S/c1-4-38-32(37)31-26-17-29(36)25(23-11-13-34-14-12-23)16-27(26)35(18-22-7-5-20(2)6-8-22)28(31)19-39-30-10-9-24(33)15-21(30)3/h5-11,15-17,34,36H,4,12-14,18-19H2,1-3H3
InChIKeyBHJCSRLMJNERNH-UHFFFAOYSA-N
XLogP7.00
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
CID 177344242
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 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 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 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 177344282
ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 177344328
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643729
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
CID 58985823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(F)cc2C)n(Cc2ccc(C)cc2)c2cc(C3=CCNCC3)c(O)cc12.
What is the InChIKey of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The InChIKey is BHJCSRLMJNERNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O3S/c1-4-38-32(37)31-26-17-29(36)25(23-11-13-34-14-12-23)16-27(26)35(18-22-7-5-20(2)6-8-22)28(31)19-39-30-10-9-24(33)15-21(30)3/h5-11,15-17,34,36H,4,12-14,18-19H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate has a molecular weight of 544.69 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 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-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate is sourced from PubChem (CID 177344391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).