4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C29H32N4O4S2 — CID 43963876

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963876) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43963876
• Molecular Formula: C29H32N4O4S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.19
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12
• InChI: InChI=1S/C29H32N4O4S2/c1-4-37-25-11-7-12-26-27(25)30-29(38-26)32(19-8-18-31(2)3)28(34)22-13-15-23(16-14-22)39(35,36)33-20-17-21-9-5-6-10-24(21)33/h5-7,9-16H,4,8,17-20H2,1-3H3
• InChIKey: HTQZHNCBHLBAON-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.04
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-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43963876) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is HTQZHNCBHLBAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-4-37-25-11-7-12-26-27(25)30-29(38-26)32(19-8-18-31(2)3)28(34)22-13-15-23(16-14-22)39(35,36)33-20-17-21-9-5-6-10-24(21)33/h5-7,9-16H,4,8,17-20H2,1-3H3.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 564.73 g/mol, XLogP of 5.04, 10 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-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).