6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one

C35H33N5O4S — CID 67077699

About 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one

6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one (PubChem CID 67077699) has the molecular formula C35H33N5O4S and a molecular weight of 619.75 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one
• PubChem CID: 67077699
• Molecular Formula: C35H33N5O4S
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.23
• IUPAC Name: 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one
• SMILES: C=C(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc4c(c3)n(CC3CCOCC3)c(=O)n4-c3ccccc3)cc12
• InChI: InChI=1S/C35H33N5O4S/c1-23(2)31-22-39(45(42,43)29-11-9-24(3)10-12-29)33-30(31)17-26(19-36-33)27-18-32-34(37-20-27)40(28-7-5-4-6-8-28)35(41)38(32)21-25-13-15-44-16-14-25/h4-12,17-20,22,25H,1,13-16,21H2,2-3H3
• InChIKey: MGDBLNZNOWEMNC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 101.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one?

The IUPAC name of 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one (CID 67077699) is 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one is C=C(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc4c(c3)n(CC3CCOCC3)c(=O)n4-c3ccccc3)cc12.

What is the InChIKey of 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one?

The InChIKey is MGDBLNZNOWEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4S/c1-23(2)31-22-39(45(42,43)29-11-9-24(3)10-12-29)33-30(31)17-26(19-36-33)27-18-32-34(37-20-27)40(28-7-5-4-6-8-28)35(41)38(32)21-25-13-15-44-16-14-25/h4-12,17-20,22,25H,1,13-16,21H2,2-3H3.

What are the key properties of 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one?

6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one has a molecular weight of 619.75 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3-phenylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67077699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).