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

C30H26N4O4S2 — CID 43987771

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

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987771) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987771
• Molecular Formula: C30H26N4O4S2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.14
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12
• InChI: InChI=1S/C30H26N4O4S2/c1-2-38-26-11-7-12-27-28(26)32-30(39-27)33(20-23-9-5-6-18-31-23)29(35)22-13-15-24(16-14-22)40(36,37)34-19-17-21-8-3-4-10-25(21)34/h3-16,18H,2,17,19-20H2,1H3
• InChIKey: GEVLJRDZFYQSFO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987771) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12.

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

The InChIKey is GEVLJRDZFYQSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c1-2-38-26-11-7-12-27-28(26)32-30(39-27)33(20-23-9-5-6-18-31-23)29(35)22-13-15-24(16-14-22)40(36,37)34-19-17-21-8-3-4-10-25(21)34/h3-16,18H,2,17,19-20H2,1H3.

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

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 570.70 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).