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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Related Compounds

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CID 1464
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CID 1946
3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-[4-(piperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218688
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CID 2907920
Hoe 32021
CID 10071840
Bisbenzimide ethoxide trihydrochloride
CID 16760503
3-Methoxy-4-{3-[4-(4-Methylpiperazin-1-Yl)-1h-Benzimidazol-2-Yl]-1h-Indazol-6-Yl}aniline
CID 135566450
Indazole-benzimidazole, 12
CID 135928479
2-[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 1241061
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-4-methoxy-benzamidine
CID 10094509
2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10793308

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).