N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide

C40H41N5O4S — CID 58790793

About N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide (PubChem CID 58790793) has the molecular formula C40H41N5O4S and a molecular weight of 687.87 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
• PubChem CID: 58790793
• Molecular Formula: C40H41N5O4S
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.29
• IUPAC Name: N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
• SMILES: CN(C(=O)CN1CCCN(CCO)CC1)c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1
• InChI: InChI=1S/C40H41N5O4S/c1-43(37(47)27-45-20-8-19-44(21-22-45)23-24-46)32-16-14-30(15-17-32)35-26-41-40-39(38(35)31-9-4-2-5-10-31)34-25-29(13-18-36(34)42-40)28-50(48,49)33-11-6-3-7-12-33/h2-7,9-18,25-26,46H,8,19-24,27-28H2,1H3,(H,41,42)
• InChIKey: XHMIXBKXVHTSSZ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide?

The IUPAC name of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide (CID 58790793) is N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide.

What is the SMILES notation for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide?

The canonical SMILES for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide is CN(C(=O)CN1CCCN(CCO)CC1)c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1.

What is the InChIKey of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide?

The InChIKey is XHMIXBKXVHTSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O4S/c1-43(37(47)27-45-20-8-19-44(21-22-45)23-24-46)32-16-14-30(15-17-32)35-26-41-40-39(38(35)31-9-4-2-5-10-31)34-25-29(13-18-36(34)42-40)28-50(48,49)33-11-6-3-7-12-33/h2-7,9-18,25-26,46H,8,19-24,27-28H2,1H3,(H,41,42).

What are the key properties of N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide?

N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide has a molecular weight of 687.87 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 58790793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).