1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide

C28H31N3O5S2 — CID 133197640

About 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide

1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 133197640) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
• PubChem CID: 133197640
• Molecular Formula: C28H31N3O5S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.17
• IUPAC Name: 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
• SMILES: CC1Cc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H31N3O5S2/c1-21-19-24-20-23(11-14-27(24)31(21)38(35,36)25-7-3-2-4-8-25)28(32)29-16-15-22-9-12-26(13-10-22)37(33,34)30-17-5-6-18-30/h2-4,7-14,20-21H,5-6,15-19H2,1H3,(H,29,32)
• InChIKey: WAZMKJRVVUNZLE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide (CID 133197640) is 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide is CC1Cc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2N1S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

The InChIKey is WAZMKJRVVUNZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-21-19-24-20-23(11-14-27(24)31(21)38(35,36)25-7-3-2-4-8-25)28(32)29-16-15-22-9-12-26(13-10-22)37(33,34)30-17-5-6-18-30/h2-4,7-14,20-21H,5-6,15-19H2,1H3,(H,29,32).

What are the key properties of 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-methyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 133197640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).