2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole

C20H21BrN4 — CID 10200807

IUPAC2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole
SMILESCC(C)CCn1c(Cn2nc(Br)c3ccccc32)nc2ccccc21
InChIInChI=1S/C20H21BrN4/c1-14(2)11-12-24-18-10-6-4-8-16(18)22-19(24)13-25-17-9-5-3-7-15(17)20(21)23-25/h3-10,14H,11-13H2,1-2H3
InChIKeyZJGUBZGUEFCBBE-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.24
Rot. Bonds5

About 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole

2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole (PubChem CID 10200807) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole.

Molecular Properties

Compound Name2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole
PubChem CID10200807
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole
SMILESCC(C)CCn1c(Cn2nc(Br)c3ccccc32)nc2ccccc21
InChIInChI=1S/C20H21BrN4/c1-14(2)11-12-24-18-10-6-4-8-16(18)22-19(24)13-25-17-9-5-3-7-15(17)20(21)23-25/h3-10,14H,11-13H2,1-2H3
InChIKeyZJGUBZGUEFCBBE-UHFFFAOYSA-N
XLogP5.24
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole?
The IUPAC name of 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole (CID 10200807) is 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole.
What is the SMILES notation for 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole?
The canonical SMILES for 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole is CC(C)CCn1c(Cn2nc(Br)c3ccccc32)nc2ccccc21.
What is the InChIKey of 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole?
The InChIKey is ZJGUBZGUEFCBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-14(2)11-12-24-18-10-6-4-8-16(18)22-19(24)13-25-17-9-5-3-7-15(17)20(21)23-25/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole?
2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole has a molecular weight of 397.32 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromoindazol-1-yl)methyl]-1-(3-methylbutyl)benzimidazole is sourced from PubChem (CID 10200807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).