1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol

C19H18N6O3 — CID 135820374

IUPAC1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccc2c(-c3nc4ccc(N5CCCC(O)C5)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C19H18N6O3/c26-13-2-1-7-24(10-13)11-4-6-15-17(8-11)21-19(20-15)18-14-5-3-12(25(27)28)9-16(14)22-23-18/h3-6,8-9,13,26H,1-2,7,10H2,(H,20,21)(H,22,23)
InChIKeyJGCXUHANFUOLFM-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.98
Rot. Bonds3

About 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol

1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol (PubChem CID 135820374) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
PubChem CID135820374
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccc2c(-c3nc4ccc(N5CCCC(O)C5)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C19H18N6O3/c26-13-2-1-7-24(10-13)11-4-6-15-17(8-11)21-19(20-15)18-14-5-3-12(25(27)28)9-16(14)22-23-18/h3-6,8-9,13,26H,1-2,7,10H2,(H,20,21)(H,22,23)
InChIKeyJGCXUHANFUOLFM-UHFFFAOYSA-N
XLogP2.98
TPSA123.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820408
3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135820273
N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820230
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-ol
CID 107225336
1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
CID 135819874
2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazole-6-carbonitrile
CID 135820452
N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine
CID 135819889
2-(5-bromo-1H-indazol-3-yl)-6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole
CID 135820166
1-(3-amino-5-nitrophenyl)piperidin-3-ol
CID 80779870
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol?
The IUPAC name of 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol (CID 135820374) is 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol.
What is the SMILES notation for 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol?
The canonical SMILES for 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol is O=[N+]([O-])c1ccc2c(-c3nc4ccc(N5CCCC(O)C5)cc4[nH]3)n[nH]c2c1.
What is the InChIKey of 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol?
The InChIKey is JGCXUHANFUOLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c26-13-2-1-7-24(10-13)11-4-6-15-17(8-11)21-19(20-15)18-14-5-3-12(25(27)28)9-16(14)22-23-18/h3-6,8-9,13,26H,1-2,7,10H2,(H,20,21)(H,22,23).
What are the key properties of 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol?
1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol has a molecular weight of 378.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol is sourced from PubChem (CID 135820374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).