5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile

C35H38BrN5O2 — CID 162289731

IUPAC5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile
SMILESCCc1ccc(OC)cc1.CCc1ccc(OC)cc1.Cc1[nH]nc2ccc(Br)cc12.Cc1[nH]nc2ccc(C#N)cc12
InChIInChI=1S/C9H7N3.2C9H12O.C8H7BrN2/c1-6-8-4-7(5-10)2-3-9(8)12-11-6;2*1-3-8-4-6-9(10-2)7-5-8;1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,11,12);2*4-7H,3H2,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyXJPVFZGIKPFKCX-UHFFFAOYSA-N
MW640.63 g/mol
LogP8.89
Rot. Bonds4

About 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile

5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile (PubChem CID 162289731) has the molecular formula C35H38BrN5O2 and a molecular weight of 640.63 g/mol. Its IUPAC name is 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile
PubChem CID162289731
Molecular FormulaC35H38BrN5O2
Molecular Weight640.63 g/mol
Exact Mass639.22
IUPAC Name5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile
SMILESCCc1ccc(OC)cc1.CCc1ccc(OC)cc1.Cc1[nH]nc2ccc(Br)cc12.Cc1[nH]nc2ccc(C#N)cc12
InChIInChI=1S/C9H7N3.2C9H12O.C8H7BrN2/c1-6-8-4-7(5-10)2-3-9(8)12-11-6;2*1-3-8-4-6-9(10-2)7-5-8;1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,11,12);2*4-7H,3H2,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyXJPVFZGIKPFKCX-UHFFFAOYSA-N
XLogP8.89
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile?
The IUPAC name of 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile (CID 162289731) is 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile.
What is the SMILES notation for 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile?
The canonical SMILES for 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile is CCc1ccc(OC)cc1.CCc1ccc(OC)cc1.Cc1[nH]nc2ccc(Br)cc12.Cc1[nH]nc2ccc(C#N)cc12.
What is the InChIKey of 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile?
The InChIKey is XJPVFZGIKPFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3.2C9H12O.C8H7BrN2/c1-6-8-4-7(5-10)2-3-9(8)12-11-6;2*1-3-8-4-6-9(10-2)7-5-8;1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,11,12);2*4-7H,3H2,1-2H3;2-4H,1H3,(H,10,11).
What are the key properties of 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile?
5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile has a molecular weight of 640.63 g/mol, XLogP of 8.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2H-indazole;bis(1-ethyl-4-methoxybenzene);3-methyl-2H-indazole-5-carbonitrile is sourced from PubChem (CID 162289731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).