1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole

C18H13N7O2 — CID 23481888

IUPAC1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
SMILESO=[N+]([O-])c1c(N2CCc3ccccc32)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C18H13N7O2/c26-25(27)16-17(23-10-9-12-5-1-3-7-14(12)23)19-11-20-18(16)24-15-8-4-2-6-13(15)21-22-24/h1-8,11H,9-10H2
InChIKeyQSUIXGYGDDFSKK-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.81
Rot. Bonds3

About 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole

1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole (PubChem CID 23481888) has the molecular formula C18H13N7O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
PubChem CID23481888
Molecular FormulaC18H13N7O2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
SMILESO=[N+]([O-])c1c(N2CCc3ccccc32)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C18H13N7O2/c26-25(27)16-17(23-10-9-12-5-1-3-7-14(12)23)19-11-20-18(16)24-15-8-4-2-6-13(15)21-22-24/h1-8,11H,9-10H2
InChIKeyQSUIXGYGDDFSKK-UHFFFAOYSA-N
XLogP2.81
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
1-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 23481699
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
CID 22539213
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
CID 2960132
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481791
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
CID 23488648
N-(2-chlorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481771
4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135719368

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
The IUPAC name of 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole (CID 23481888) is 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
The canonical SMILES for 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole is O=[N+]([O-])c1c(N2CCc3ccccc32)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
The InChIKey is QSUIXGYGDDFSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O2/c26-25(27)16-17(23-10-9-12-5-1-3-7-14(12)23)19-11-20-18(16)24-15-8-4-2-6-13(15)21-22-24/h1-8,11H,9-10H2.
What are the key properties of 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole has a molecular weight of 359.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole is sourced from PubChem (CID 23481888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).