2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide

C22H22N6O2 — CID 135750628

IUPAC2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C22H22N6O2/c29-19-7-3-11-28(19)12-4-10-23-22(30)14-8-9-17-18(13-14)25-21(24-17)20-15-5-1-2-6-16(15)26-27-20/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,23,30)(H,24,25)(H,26,27)
InChIKeyRAFZPYAEIFCIHI-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.85
Rot. Bonds6

About 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide

2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide (PubChem CID 135750628) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
PubChem CID135750628
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C22H22N6O2/c29-19-7-3-11-28(19)12-4-10-23-22(30)14-8-9-17-18(13-14)25-21(24-17)20-15-5-1-2-6-16(15)26-27-20/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,23,30)(H,24,25)(H,26,27)
InChIKeyRAFZPYAEIFCIHI-UHFFFAOYSA-N
XLogP2.85
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide (CID 135750628) is 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1.
What is the InChIKey of 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RAFZPYAEIFCIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-19-7-3-11-28(19)12-4-10-23-22(30)14-8-9-17-18(13-14)25-21(24-17)20-15-5-1-2-6-16(15)26-27-20/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,23,30)(H,24,25)(H,26,27).
What are the key properties of 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135750628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).