ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate

C36H36N2O3S — CID 177344242

IUPACethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2cccc3ccccc23)c2cc(C3=CCNCC3)c(O)cc12
InChIInChI=1S/C36H36N2O3S/c1-4-41-36(40)35-30-20-33(39)29(26-14-16-37-17-15-26)19-31(30)38(21-27-10-7-9-25-8-5-6-11-28(25)27)32(35)22-42-34-13-12-23(2)18-24(34)3/h5-14,18-20,37,39H,4,15-17,21-22H2,1-3H3
InChIKeyUTAQBQAOZYARKN-UHFFFAOYSA-N
MW576.76 g/mol
LogP8.01
Rot. Bonds8

About ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate

ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate (PubChem CID 177344242) has the molecular formula C36H36N2O3S and a molecular weight of 576.76 g/mol. Its IUPAC name is ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
PubChem CID177344242
Molecular FormulaC36H36N2O3S
Molecular Weight576.76 g/mol
Exact Mass576.24
IUPAC Nameethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2cccc3ccccc23)c2cc(C3=CCNCC3)c(O)cc12
InChIInChI=1S/C36H36N2O3S/c1-4-41-36(40)35-30-20-33(39)29(26-14-16-37-17-15-26)19-31(30)38(21-27-10-7-9-25-8-5-6-11-28(25)27)32(35)22-42-34-13-12-23(2)18-24(34)3/h5-14,18-20,37,39H,4,15-17,21-22H2,1-3H3
InChIKeyUTAQBQAOZYARKN-UHFFFAOYSA-N
XLogP8.01
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
CID 177344250
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
6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride
CID 177344376
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 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
CID 170076574
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-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
CID 124799782
6-methyl-9-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 67841804
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2cccc3ccccc23)c2cc(C3=CCNCC3)c(O)cc12.
What is the InChIKey of ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The InChIKey is UTAQBQAOZYARKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O3S/c1-4-41-36(40)35-30-20-33(39)29(26-14-16-37-17-15-26)19-31(30)38(21-27-10-7-9-25-8-5-6-11-28(25)27)32(35)22-42-34-13-12-23(2)18-24(34)3/h5-14,18-20,37,39H,4,15-17,21-22H2,1-3H3.
What are the key properties of ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate has a molecular weight of 576.76 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 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-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate is sourced from PubChem (CID 177344242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).