2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole

C34H20N6O2 — CID 140978005

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)cnn2-c1ccc(-c2noc3ccccc23)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C34H20N6O2/c1-6-14-26-20(9-1)19-35-40(26)27-18-17-22(32-21-10-2-7-15-28(21)42-39-32)30(34-38-25-13-5-8-16-29(25)41-34)31(27)33-36-23-11-3-4-12-24(23)37-33/h1-19H,(H,36,37)
InChIKeyVPFAURQQQOTTKH-UHFFFAOYSA-N
MW544.57 g/mol
LogP8.19
Rot. Bonds4

About 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole (PubChem CID 140978005) has the molecular formula C34H20N6O2 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole
PubChem CID140978005
Molecular FormulaC34H20N6O2
Molecular Weight544.57 g/mol
Exact Mass544.16
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)cnn2-c1ccc(-c2noc3ccccc23)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C34H20N6O2/c1-6-14-26-20(9-1)19-35-40(26)27-18-17-22(32-21-10-2-7-15-28(21)42-39-32)30(34-38-25-13-5-8-16-29(25)41-34)31(27)33-36-23-11-3-4-12-24(23)37-33/h1-19H,(H,36,37)
InChIKeyVPFAURQQQOTTKH-UHFFFAOYSA-N
XLogP8.19
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole with MolForge

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Related Compounds

US10596184, Example 54
CID 122447475
US10022387, Example 49
CID 122447476
US10022387, Example 53
CID 122447482
US10022387, Example 48
CID 122447575
4-tert-butyl-2H-benzotriazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-2H-indazole;3-tert-butyl-5-fluoro-2H-indazole;3-tert-butyl-6-fluoro-2H-indazole;4-tert-butyl-5-fluoro-1-methylpyrrolo[2,3-b]pyridine;4-tert-butyl-3-fluoro-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-2H-indazole;4-tert-butyl-1-methylbenzimidazole;3-tert-butyl-2-methylindazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;5-tert-butyl-1H-pyrrolo[2,3-b]pyridine;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;2-methyl-6-propan-2-yl-1,3-benzoxazole
CID 158251202
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
CID 158510048
12-(2,3,4,5,6-Pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
CID 163980952
2-[[2-[4-(3,4-Dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole
CID 69499388
4-(1H-benzimidazol-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indol-2-yl)-1,2-benzoxazole
CID 140991064
2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
CID 141035974
2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141054510
2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole
CID 141059167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole (CID 140978005) is 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole is c1ccc2c(c1)cnn2-c1ccc(-c2noc3ccccc23)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole?
The InChIKey is VPFAURQQQOTTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6O2/c1-6-14-26-20(9-1)19-35-40(26)27-18-17-22(32-21-10-2-7-15-28(21)42-39-32)30(34-38-25-13-5-8-16-29(25)41-34)31(27)33-36-23-11-3-4-12-24(23)37-33/h1-19H,(H,36,37).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole has a molecular weight of 544.57 g/mol, XLogP of 8.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 140978005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).