4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C30H26N4O5S2 — CID 43966261

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966261) has the molecular formula C30H26N4O5S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966261
• Molecular Formula: C30H26N4O5S2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.13
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1OC
• InChI: InChI=1S/C30H26N4O5S2/c1-38-26-16-24-28(17-27(26)39-2)40-30(32-24)33(19-20-6-5-14-31-18-20)29(35)22-9-11-23(12-10-22)41(36,37)34-15-13-21-7-3-4-8-25(21)34/h3-12,14,16-18H,13,15,19H2,1-2H3
• InChIKey: RKOZGWSLDJNYGF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966261) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1OC.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is RKOZGWSLDJNYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S2/c1-38-26-16-24-28(17-27(26)39-2)40-30(32-24)33(19-20-6-5-14-31-18-20)29(35)22-9-11-23(12-10-22)41(36,37)34-15-13-21-7-3-4-8-25(21)34/h3-12,14,16-18H,13,15,19H2,1-2H3.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 586.70 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).