N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide

C26H25N5O — CID 58086855

About N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide

N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide (PubChem CID 58086855) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide
• PubChem CID: 58086855
• Molecular Formula: C26H25N5O
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.21
• IUPAC Name: N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide
• SMILES: CCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(-c5cccnc5)cc34)cccc21
• InChI: InChI=1S/C26H25N5O/c1-2-3-11-28-26(32)31-12-9-22-18(6-4-8-24(22)31)13-21-17-30-25-23(21)14-20(16-29-25)19-7-5-10-27-15-19/h4-10,12,14-17H,2-3,11,13H2,1H3,(H,28,32)(H,29,30)
• InChIKey: HQSUEGQUOFXBTQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide?

The IUPAC name of N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide (CID 58086855) is N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide.

What is the SMILES notation for N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide?

The canonical SMILES for N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide is CCCCNC(=O)n1ccc2c(Cc3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.

What is the InChIKey of N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide?

The InChIKey is HQSUEGQUOFXBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-2-3-11-28-26(32)31-12-9-22-18(6-4-8-24(22)31)13-21-17-30-25-23(21)14-20(16-29-25)19-7-5-10-27-15-19/h4-10,12,14-17H,2-3,11,13H2,1H3,(H,28,32)(H,29,30).

What are the key properties of N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide?

N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide is sourced from PubChem (CID 58086855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).