3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole

C29H25N5O — CID 135685729

IUPAC3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cn2nc(-c3nc4ccccc4[nH]3)c3cc(-c4cncc(C)c4C)ccc32)cc1
InChIInChI=1S/C29H25N5O/c1-18-15-30-16-24(19(18)2)21-10-13-27-23(14-21)28(29-31-25-6-4-5-7-26(25)32-29)33-34(27)17-20-8-11-22(35-3)12-9-20/h4-16H,17H2,1-3H3,(H,31,32)
InChIKeyBAKDLGKOVTVBQD-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.32
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole

3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole (PubChem CID 135685729) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole
PubChem CID135685729
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cn2nc(-c3nc4ccccc4[nH]3)c3cc(-c4cncc(C)c4C)ccc32)cc1
InChIInChI=1S/C29H25N5O/c1-18-15-30-16-24(19(18)2)21-10-13-27-23(14-21)28(29-31-25-6-4-5-7-26(25)32-29)33-34(27)17-20-8-11-22(35-3)12-9-20/h4-16H,17H2,1-3H3,(H,31,32)
InChIKeyBAKDLGKOVTVBQD-UHFFFAOYSA-N
XLogP6.32
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole (CID 135685729) is 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole is COc1ccc(Cn2nc(-c3nc4ccccc4[nH]3)c3cc(-c4cncc(C)c4C)ccc32)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole?
The InChIKey is BAKDLGKOVTVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c1-18-15-30-16-24(19(18)2)21-10-13-27-23(14-21)28(29-31-25-6-4-5-7-26(25)32-29)33-34(27)17-20-8-11-22(35-3)12-9-20/h4-16H,17H2,1-3H3,(H,31,32).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole?
3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole has a molecular weight of 459.55 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-(4,5-dimethyl-3-pyridinyl)-1-[(4-methoxyphenyl)methyl]indazole is sourced from PubChem (CID 135685729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).