2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

C27H27BrN4O2 — CID 11785692

IUPAC2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(Cn2ncc3ccccc32)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C27H27BrN4O2/c1-17(2)18-8-10-19(11-9-18)27-30-25-24(28)21(14-23(34-3)26(25)31(27)12-13-33)16-32-22-7-5-4-6-20(22)15-29-32/h4-11,14-15,17,33H,12-13,16H2,1-3H3
InChIKeyZDVBPIJOAOEOPX-UHFFFAOYSA-N
MW519.44 g/mol
LogP5.99
Rot. Bonds7

About 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (PubChem CID 11785692) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
PubChem CID11785692
Molecular FormulaC27H27BrN4O2
Molecular Weight519.44 g/mol
Exact Mass518.13
IUPAC Name2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(Cn2ncc3ccccc32)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C27H27BrN4O2/c1-17(2)18-8-10-19(11-9-18)27-30-25-24(28)21(14-23(34-3)26(25)31(27)12-13-33)16-32-22-7-5-4-6-20(22)15-29-32/h4-11,14-15,17,33H,12-13,16H2,1-3H3
InChIKeyZDVBPIJOAOEOPX-UHFFFAOYSA-N
XLogP5.99
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (CID 11785692) is 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is COc1cc(Cn2ncc3ccccc32)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12.
What is the InChIKey of 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The InChIKey is ZDVBPIJOAOEOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-17(2)18-8-10-19(11-9-18)27-30-25-24(28)21(14-23(34-3)26(25)31(27)12-13-33)16-32-22-7-5-4-6-20(22)15-29-32/h4-11,14-15,17,33H,12-13,16H2,1-3H3.
What are the key properties of 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol has a molecular weight of 519.44 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is sourced from PubChem (CID 11785692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).