2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide

C22H16N6O3 — CID 135750644

IUPAC2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1cccc2[nH]c(-c3n[nH]c4ccccc34)nc12
InChIInChI=1S/C22H16N6O3/c29-22(23-12-13-8-10-14(11-9-13)28(30)31)16-5-3-7-18-19(16)25-21(24-18)20-15-4-1-2-6-17(15)26-27-20/h1-11H,12H2,(H,23,29)(H,24,25)(H,26,27)
InChIKeyRREFBNDDFNPVFW-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.94
Rot. Bonds5

About 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide

2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 135750644) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide
PubChem CID135750644
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1cccc2[nH]c(-c3n[nH]c4ccccc34)nc12
InChIInChI=1S/C22H16N6O3/c29-22(23-12-13-8-10-14(11-9-13)28(30)31)16-5-3-7-18-19(16)25-21(24-18)20-15-4-1-2-6-17(15)26-27-20/h1-11H,12H2,(H,23,29)(H,24,25)(H,26,27)
InChIKeyRREFBNDDFNPVFW-UHFFFAOYSA-N
XLogP3.94
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-2-(1H-indazol-3-yl)-1H-benzimidazole-4-carboxamide
CID 135750756
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52666788
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane
CID 158249650
2-fluoro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 107358761
N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
CID 17319797
6-chloro-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 24903452
6-amino-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62239653
N-[4-[(4-chlorophenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026661
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012
N-[(4-cyanophenyl)methyl]-1H-indazole-3-carboxamide
CID 60737768

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide (CID 135750644) is 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide is O=C(NCc1ccc([N+](=O)[O-])cc1)c1cccc2[nH]c(-c3n[nH]c4ccccc34)nc12.
What is the InChIKey of 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is RREFBNDDFNPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3/c29-22(23-12-13-8-10-14(11-9-13)28(30)31)16-5-3-7-18-19(16)25-21(24-18)20-15-4-1-2-6-17(15)26-27-20/h1-11H,12H2,(H,23,29)(H,24,25)(H,26,27).
What are the key properties of 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide?
2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 135750644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).