1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine

C25H24IN5O — CID 135685761

IUPAC1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(I)ccc32)cc1
InChIInChI=1S/C25H24IN5O/c1-30(2)15-17-5-4-6-21-23(17)28-25(27-21)24-20-13-18(26)9-12-22(20)31(29-24)14-16-7-10-19(32-3)11-8-16/h4-13H,14-15H2,1-3H3,(H,27,28)
InChIKeyAQMHSXFLUCMSFG-UHFFFAOYSA-N
MW537.41 g/mol
LogP5.30
Rot. Bonds6

About 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine

1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 135685761) has the molecular formula C25H24IN5O and a molecular weight of 537.41 g/mol. Its IUPAC name is 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
PubChem CID135685761
Molecular FormulaC25H24IN5O
Molecular Weight537.41 g/mol
Exact Mass537.10
IUPAC Name1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(I)ccc32)cc1
InChIInChI=1S/C25H24IN5O/c1-30(2)15-17-5-4-6-21-23(17)28-25(27-21)24-20-13-18(26)9-12-22(20)31(29-24)14-16-7-10-19(32-3)11-8-16/h4-13H,14-15H2,1-3H3,(H,27,28)
InChIKeyAQMHSXFLUCMSFG-UHFFFAOYSA-N
XLogP5.30
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine (CID 135685761) is 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine is COc1ccc(Cn2nc(-c3nc4c(CN(C)C)cccc4[nH]3)c3cc(I)ccc32)cc1.
What is the InChIKey of 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is AQMHSXFLUCMSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN5O/c1-30(2)15-17-5-4-6-21-23(17)28-25(27-21)24-20-13-18(26)9-12-22(20)31(29-24)14-16-7-10-19(32-3)11-8-16/h4-13H,14-15H2,1-3H3,(H,27,28).
What are the key properties of 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine?
1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 537.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-iodo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 135685761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).