6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide

C28H27N3O6S — CID 4054888

About 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide

6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 4054888) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 4054888
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3c2=O)cc1OC
• InChI: InChI=1S/C28H27N3O6S/c1-36-25-10-7-18(15-26(25)37-2)11-13-29-28(33)22-17-30-23-9-8-20(16-21(23)27(22)32)38(34,35)31-14-12-19-5-3-4-6-24(19)31/h3-10,15-17H,11-14H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: FJMKUSVXPPNGLN-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide?

The IUPAC name of 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide (CID 4054888) is 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide.

What is the SMILES notation for 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide?

The canonical SMILES for 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide is COc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3c2=O)cc1OC.

What is the InChIKey of 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide?

The InChIKey is FJMKUSVXPPNGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-36-25-10-7-18(15-26(25)37-2)11-13-29-28(33)22-17-30-23-9-8-20(16-21(23)27(22)32)38(34,35)31-14-12-19-5-3-4-6-24(19)31/h3-10,15-17H,11-14H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide?

6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4054888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).