1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane

C33H31N3O3S2 — CID 153381162

About 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane

1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane (PubChem CID 153381162) has the molecular formula C33H31N3O3S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane
• PubChem CID: 153381162
• Molecular Formula: C33H31N3O3S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.18
• IUPAC Name: 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane
• SMILES: CC.Cc1ccc(S(=O)n2c(-c3cccc(N4CCC(C(=O)O)C4)c3)c(-c3ccsc3C#N)c3ccccc32)cc1
• InChI: InChI=1S/C31H25N3O3S2.C2H6/c1-20-9-11-24(12-10-20)39(37)34-27-8-3-2-7-25(27)29(26-14-16-38-28(26)18-32)30(34)21-5-4-6-23(17-21)33-15-13-22(19-33)31(35)36;1-2/h2-12,14,16-17,22H,13,15,19H2,1H3,(H,35,36);1-2H3
• InChIKey: RAJBXSPKAZNPSN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane?

The IUPAC name of 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane (CID 153381162) is 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane.

What is the SMILES notation for 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane?

The canonical SMILES for 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane is CC.Cc1ccc(S(=O)n2c(-c3cccc(N4CCC(C(=O)O)C4)c3)c(-c3ccsc3C#N)c3ccccc32)cc1.

What is the InChIKey of 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane?

The InChIKey is RAJBXSPKAZNPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3S2.C2H6/c1-20-9-11-24(12-10-20)39(37)34-27-8-3-2-7-25(27)29(26-14-16-38-28(26)18-32)30(34)21-5-4-6-23(17-21)33-15-13-22(19-33)31(35)36;1-2/h2-12,14,16-17,22H,13,15,19H2,1H3,(H,35,36);1-2H3.

What are the key properties of 1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane?

1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane has a molecular weight of 581.76 g/mol, XLogP of 7.72, 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)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane is sourced from PubChem (CID 153381162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).