1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone

C33H25N5O2 — CID 135718565

IUPAC1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone
SMILESCOc1ccc(Cn2nc(-c3nc4c(C(C)=O)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C33H25N5O2/c1-20(39)25-8-5-9-29-31(25)36-33(35-29)32-27-16-22(28-18-34-17-23-6-3-4-7-26(23)28)12-15-30(27)38(37-32)19-21-10-13-24(40-2)14-11-21/h3-18H,19H2,1-2H3,(H,35,36)
InChIKeyMZANDKKSULLYKE-UHFFFAOYSA-N
MW523.60 g/mol
LogP7.05
Rot. Bonds6

About 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone

1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone (PubChem CID 135718565) has the molecular formula C33H25N5O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone
PubChem CID135718565
Molecular FormulaC33H25N5O2
Molecular Weight523.60 g/mol
Exact Mass523.20
IUPAC Name1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone
SMILESCOc1ccc(Cn2nc(-c3nc4c(C(C)=O)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C33H25N5O2/c1-20(39)25-8-5-9-29-31(25)36-33(35-29)32-27-16-22(28-18-34-17-23-6-3-4-7-26(23)28)12-15-30(27)38(37-32)19-21-10-13-24(40-2)14-11-21/h3-18H,19H2,1-2H3,(H,35,36)
InChIKeyMZANDKKSULLYKE-UHFFFAOYSA-N
XLogP7.05
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone?
The IUPAC name of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone (CID 135718565) is 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone is COc1ccc(Cn2nc(-c3nc4c(C(C)=O)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone?
The InChIKey is MZANDKKSULLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N5O2/c1-20(39)25-8-5-9-29-31(25)36-33(35-29)32-27-16-22(28-18-34-17-23-6-3-4-7-26(23)28)12-15-30(27)38(37-32)19-21-10-13-24(40-2)14-11-21/h3-18H,19H2,1-2H3,(H,35,36).
What are the key properties of 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone?
1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone has a molecular weight of 523.60 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]ethanone is sourced from PubChem (CID 135718565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).