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

C30H34N4O5S — CID 91175099

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

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-2-ethoxyethanamine (PubChem CID 91175099) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 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]-2-ethoxyethanamine.

Molecular Properties

• Compound Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-2-ethoxyethanamine
• PubChem CID: 91175099
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-2-ethoxyethanamine
• SMILES: CCOCCNC(c1ccnc2[nH]c(-c3cn(C)c4cc(OC)c(OC)cc34)cc12)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H34N4O5S/c1-6-39-14-13-32-30(40(35,36)20-9-7-19(2)8-10-20)21-11-12-31-29-23(21)15-25(33-29)24-18-34(3)26-17-28(38-5)27(37-4)16-22(24)26/h7-12,15-18,30,32H,6,13-14H2,1-5H3,(H,31,33)
• InChIKey: XFECONQANKKKOD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]-2-ethoxyethanamine?

The IUPAC name of N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-2-ethoxyethanamine (CID 91175099) is N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-2-ethoxyethanamine.

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]-2-ethoxyethanamine?

The canonical SMILES for N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-2-ethoxyethanamine is CCOCCNC(c1ccnc2[nH]c(-c3cn(C)c4cc(OC)c(OC)cc34)cc12)S(=O)(=O)c1ccc(C)cc1.

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]-2-ethoxyethanamine?

The InChIKey is XFECONQANKKKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-6-39-14-13-32-30(40(35,36)20-9-7-19(2)8-10-20)21-11-12-31-29-23(21)15-25(33-29)24-18-34(3)26-17-28(38-5)27(37-4)16-22(24)26/h7-12,15-18,30,32H,6,13-14H2,1-5H3,(H,31,33).

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]-2-ethoxyethanamine?

N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-2-ethoxyethanamine has a molecular weight of 562.69 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-ethoxyethanamine is sourced from PubChem (CID 91175099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).