5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

C30H29N5O4S — CID 123265181

About 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 123265181) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 123265181
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: [H]/N=C/C(/C=N/C)c1cnc2c(c1)c(-c1ccc(OC3CCOCC3)c(C#N)c1)cn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H29N5O4S/c1-20-3-6-26(7-4-20)40(36,37)35-19-28(27-14-23(18-34-30(27)35)24(16-32)17-33-2)21-5-8-29(22(13-21)15-31)39-25-9-11-38-12-10-25/h3-8,13-14,16-19,24-25,32H,9-12H2,1-2H3/b32-16+,33-17+
• InChIKey: GMGVZEKJJNLBDA-CBLSGYJOSA-N
• XLogP: 5.11
• TPSA: 130.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (CID 123265181) is 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is [H]/N=C/C(/C=N/C)c1cnc2c(c1)c(-c1ccc(OC3CCOCC3)c(C#N)c1)cn2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is GMGVZEKJJNLBDA-CBLSGYJOSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-20-3-6-26(7-4-20)40(36,37)35-19-28(27-14-23(18-34-30(27)35)24(16-32)17-33-2)21-5-8-29(22(13-21)15-31)39-25-9-11-38-12-10-25/h3-8,13-14,16-19,24-25,32H,9-12H2,1-2H3/b32-16+,33-17+.

What are the key properties of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 555.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 123265181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).