3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C30H24N6O3S — CID 135145905

About 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145905) has the molecular formula C30H24N6O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 135145905
• Molecular Formula: C30H24N6O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.16
• IUPAC Name: 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(N)cc4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
• InChI: InChI=1S/C30H24N6O3S/c1-19-4-7-25(8-5-19)40(38,39)36-18-27(21-6-9-28-22(11-21)12-24(31)17-33-28)26-13-23(16-34-29(26)36)30(37)35-15-20-3-2-10-32-14-20/h2-14,16-18H,15,31H2,1H3,(H,35,37)
• InChIKey: SZHMGFYWWRLWCB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145905) is 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(N)cc4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1.

What is the InChIKey of 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is SZHMGFYWWRLWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O3S/c1-19-4-7-25(8-5-19)40(38,39)36-18-27(21-6-9-28-22(11-21)12-24(31)17-33-28)26-13-23(16-34-29(26)36)30(37)35-15-20-3-2-10-32-14-20/h2-14,16-18H,15,31H2,1H3,(H,35,37).

What are the key properties of 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?

3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).