N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide

C₃₂H₂₆N₆O₃ — CID 15941221

About N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide

N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 15941221) has the molecular formula C₃₂H₂₆N₆O₃ and a molecular weight of 542.60 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 15941221
• Molecular Formula: C₃₂H₂₆N₆O₃
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide
• SMILES: O=C(NCCCO)c1ccc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2c1
• InChI: InChI=1S/C32H26N6O3/c39-16-4-13-35-31(40)18-9-10-25-26(17-18)37-30(36-25)24-8-3-7-23-27(24)19-5-1-2-6-20(19)28(23)38-32(41)22-12-15-34-29-21(22)11-14-33-29/h1-3,5-12,14-15,17,28,39H,4,13,16H2,(H,33,34)(H,35,40)(H,36,37)(H,38,41)
• InChIKey: BRMHEXDYEASFMA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 135.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide (CID 15941221) is N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide is O=C(NCCCO)c1ccc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2c1.

What is the InChIKey of N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide?

The InChIKey is BRMHEXDYEASFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O3/c39-16-4-13-35-31(40)18-9-10-25-26(17-18)37-30(36-25)24-8-3-7-23-27(24)19-5-1-2-6-20(19)28(23)38-32(41)22-12-15-34-29-21(22)11-14-33-29/h1-3,5-12,14-15,17,28,39H,4,13,16H2,(H,33,34)(H,35,40)(H,36,37)(H,38,41).

What are the key properties of N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide?

N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 15941221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15941221 — identifiers, structure, computed properties (public domain)

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