methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

C39H34FN3O6S2 — CID 146315771

IUPACmethyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C39H34FN3O6S2/c1-23(2)35-36(32-22-43(33-9-7-6-8-29(32)33)51(47,48)28-16-12-25(4)13-17-28)38(39(44)49-5)41-37(35)31-20-26(40)21-34-30(31)18-19-42(34)50(45,46)27-14-10-24(3)11-15-27/h6-23,41H,1-5H3
InChIKeyLVYGGWYZHTYYDR-UHFFFAOYSA-N
MW723.85 g/mol
LogP8.40
Rot. Bonds8

About methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (PubChem CID 146315771) has the molecular formula C39H34FN3O6S2 and a molecular weight of 723.85 g/mol. Its IUPAC name is methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
PubChem CID146315771
Molecular FormulaC39H34FN3O6S2
Molecular Weight723.85 g/mol
Exact Mass723.19
IUPAC Namemethyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C39H34FN3O6S2/c1-23(2)35-36(32-22-43(33-9-7-6-8-29(32)33)51(47,48)28-16-12-25(4)13-17-28)38(39(44)49-5)41-37(35)31-20-26(40)21-34-30(31)18-19-42(34)50(45,46)27-14-10-24(3)11-15-27/h6-23,41H,1-5H3
InChIKeyLVYGGWYZHTYYDR-UHFFFAOYSA-N
XLogP8.40
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (CID 146315771) is methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The InChIKey is LVYGGWYZHTYYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN3O6S2/c1-23(2)35-36(32-22-43(33-9-7-6-8-29(32)33)51(47,48)28-16-12-25(4)13-17-28)38(39(44)49-5)41-37(35)31-20-26(40)21-34-30(31)18-19-42(34)50(45,46)27-14-10-24(3)11-15-27/h6-23,41H,1-5H3.
What are the key properties of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate has a molecular weight of 723.85 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 146315771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).