1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid

C33H28FN3O2S2 — CID 170099837

IUPAC1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(Sn2c(-c3cccc(N4CCC(C)(C(=O)O)CC4)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1
InChIInChI=1S/C33H28FN3O2S2/c1-21-6-9-25(10-7-21)41-37-28-11-8-23(34)19-27(28)30(26-12-17-40-29(26)20-35)31(37)22-4-3-5-24(18-22)36-15-13-33(2,14-16-36)32(38)39/h3-12,17-19H,13-16H2,1-2H3,(H,38,39)
InChIKeyJBQVIXIRFMIQLL-UHFFFAOYSA-N
MW581.74 g/mol
LogP8.60
Rot. Bonds6

About 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid

1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 170099837) has the molecular formula C33H28FN3O2S2 and a molecular weight of 581.74 g/mol. Its IUPAC name is 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID170099837
Molecular FormulaC33H28FN3O2S2
Molecular Weight581.74 g/mol
Exact Mass581.16
IUPAC Name1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(Sn2c(-c3cccc(N4CCC(C)(C(=O)O)CC4)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1
InChIInChI=1S/C33H28FN3O2S2/c1-21-6-9-25(10-7-21)41-37-28-11-8-23(34)19-27(28)30(26-12-17-40-29(26)20-35)31(37)22-4-3-5-24(18-22)36-15-13-33(2,14-16-36)32(38)39/h3-12,17-19H,13-16H2,1-2H3,(H,38,39)
InChIKeyJBQVIXIRFMIQLL-UHFFFAOYSA-N
XLogP8.60
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid (CID 170099837) is 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid is Cc1ccc(Sn2c(-c3cccc(N4CCC(C)(C(=O)O)CC4)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is JBQVIXIRFMIQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O2S2/c1-21-6-9-25(10-7-21)41-37-28-11-8-23(34)19-27(28)30(26-12-17-40-29(26)20-35)31(37)22-4-3-5-24(18-22)36-15-13-33(2,14-16-36)32(38)39/h3-12,17-19H,13-16H2,1-2H3,(H,38,39).
What are the key properties of 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid?
1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 581.74 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfanylindol-2-yl]phenyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 170099837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).