N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

C41H40N4O8S2 — CID 67147740

About N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 67147740) has the molecular formula C41H40N4O8S2 and a molecular weight of 780.93 g/mol. Its IUPAC name is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
• PubChem CID: 67147740
• Molecular Formula: C41H40N4O8S2
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.23
• IUPAC Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
• SMILES: COc1ccc(CN(C(c2ccnc3[nH]c(-c4cn(C)c5cc(OC)c(OC)cc45)cc23)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C41H40N4O8S2/c1-26-12-16-29(17-13-26)54(46,47)41(45(55(48,49)30-10-8-7-9-11-30)24-27-14-15-28(50-3)20-37(27)51-4)31-18-19-42-40-33(31)21-35(43-40)34-25-44(2)36-23-39(53-6)38(52-5)22-32(34)36/h7-23,25,41H,24H2,1-6H3,(H,42,43)
• InChIKey: MBVIUVFSNAEPDL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 142.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?

The IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (CID 67147740) is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.

What is the SMILES notation for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?

The canonical SMILES for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(C(c2ccnc3[nH]c(-c4cn(C)c5cc(OC)c(OC)cc45)cc23)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1.

What is the InChIKey of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?

The InChIKey is MBVIUVFSNAEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O8S2/c1-26-12-16-29(17-13-26)54(46,47)41(45(55(48,49)30-10-8-7-9-11-30)24-27-14-15-28(50-3)20-37(27)51-4)31-18-19-42-40-33(31)21-35(43-40)34-25-44(2)36-23-39(53-6)38(52-5)22-32(34)36/h7-23,25,41H,24H2,1-6H3,(H,42,43).

What are the key properties of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 780.93 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 67147740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).