N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline

C37H39N5O4S — CID 67147698

About N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline (PubChem CID 67147698) has the molecular formula C37H39N5O4S and a molecular weight of 649.82 g/mol. Its IUPAC name is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline.

Molecular Properties

• Compound Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline
• PubChem CID: 67147698
• Molecular Formula: C37H39N5O4S
• Molecular Weight: 649.82 g/mol
• Exact Mass: 649.27
• IUPAC Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline
• SMILES: COc1cc2c(-c3cc4c(CNc5ccc(N6CCCCC6)cc5)ccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OC
• InChI: InChI=1S/C37H39N5O4S/c1-25-8-14-29(15-9-25)47(43,44)42-34(32-24-40(2)33-22-36(46-4)35(45-3)21-31(32)33)20-30-26(16-17-38-37(30)42)23-39-27-10-12-28(13-11-27)41-18-6-5-7-19-41/h8-17,20-22,24,39H,5-7,18-19,23H2,1-4H3
• InChIKey: FYGLSIATORZKRZ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline?

The IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline (CID 67147698) is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline.

What is the SMILES notation for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline?

The canonical SMILES for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline is COc1cc2c(-c3cc4c(CNc5ccc(N6CCCCC6)cc5)ccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(C)c2cc1OC.

What is the InChIKey of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline?

The InChIKey is FYGLSIATORZKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4S/c1-25-8-14-29(15-9-25)47(43,44)42-34(32-24-40(2)33-22-36(46-4)35(45-3)21-31(32)33)20-30-26(16-17-38-37(30)42)23-39-27-10-12-28(13-11-27)41-18-6-5-7-19-41/h8-17,20-22,24,39H,5-7,18-19,23H2,1-4H3.

What are the key properties of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline?

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline has a molecular weight of 649.82 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]-4-piperidin-1-ylaniline is sourced from PubChem (CID 67147698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).