2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C32H30BClN6O6 — CID 158752252

IUPAC2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.O=[N+]([O-])c1cccnc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C14H18BNO2.C13H9N3O2.C5H3ClN2O2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;17-16(18)12-2-1-6-15-13(12)10-3-4-11-9(8-10)5-7-14-11;6-5-4(8(9)10)2-1-3-7-5/h5-9,16H,1-4H3;1-8,14H;1-3H
InChIKeyINPZEPGYIVRUBO-UHFFFAOYSA-N
MW640.89 g/mol
LogP7.25
Rot. Bonds4

About 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 158752252) has the molecular formula C32H30BClN6O6 and a molecular weight of 640.89 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID158752252
Molecular FormulaC32H30BClN6O6
Molecular Weight640.89 g/mol
Exact Mass640.20
IUPAC Name2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.O=[N+]([O-])c1cccnc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C14H18BNO2.C13H9N3O2.C5H3ClN2O2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;17-16(18)12-2-1-6-15-13(12)10-3-4-11-9(8-10)5-7-14-11;6-5-4(8(9)10)2-1-3-7-5/h5-9,16H,1-4H3;1-8,14H;1-3H
InChIKeyINPZEPGYIVRUBO-UHFFFAOYSA-N
XLogP7.25
TPSA162.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine
CID 68763358
6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157174981
iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole
CID 159044145
2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159997583
5-(6-chloro-4-ethyl-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)-1H-indole;2-(2-chloro-6-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 160387500
N-cyclopentyl-5-methyl-2-pyrazin-2-yl-1H-indol-7-amine;5-methyl-7-nitro-2-pyrazin-2-yl-1H-indole
CID 161365518

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 158752252) is 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.O=[N+]([O-])c1cccnc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is INPZEPGYIVRUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2.C13H9N3O2.C5H3ClN2O2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;17-16(18)12-2-1-6-15-13(12)10-3-4-11-9(8-10)5-7-14-11;6-5-4(8(9)10)2-1-3-7-5/h5-9,16H,1-4H3;1-8,14H;1-3H.
What are the key properties of 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 640.89 g/mol, XLogP of 7.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;5-(3-nitro-2-pyridinyl)-1H-indole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 158752252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).