7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide

C30H39N5O6S — CID 58608248

About 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide

7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 58608248) has the molecular formula C30H39N5O6S and a molecular weight of 597.74 g/mol. Its IUPAC name is 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 58608248
• Molecular Formula: C30H39N5O6S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.26
• IUPAC Name: 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1c(NC(=O)c2cc3cccc(C(=O)N4CCCN(C(C)=O)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C30H39N5O6S/c1-19(36)34-12-9-13-35(15-14-34)29(38)22-11-8-10-20-16-25(33(5)26(20)22)28(37)31-23-17-21(30(2,3)4)18-24(27(23)41-6)32-42(7,39)40/h8,10-11,16-18,32H,9,12-15H2,1-7H3,(H,31,37)
• InChIKey: QLQNYIDULLBGOW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 58608248) is 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(C(=O)N4CCCN(C(C)=O)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is QLQNYIDULLBGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6S/c1-19(36)34-12-9-13-35(15-14-34)29(38)22-11-8-10-20-16-25(33(5)26(20)22)28(37)31-23-17-21(30(2,3)4)18-24(27(23)41-6)32-42(7,39)40/h8,10-11,16-18,32H,9,12-15H2,1-7H3,(H,31,37).

What are the key properties of 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide?

7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 58608248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).