2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole

C49H43N5O5S — CID 158833456

IUPAC2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(-c4ccsc4)n[nH]c3C2)cc1.COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(-c4ncco4)n[nH]c3C2)cc1
InChIInChI=1S/C25H22N2O2S.C24H21N3O3/c1-28-20-7-3-18(4-8-20)25(19-5-9-21(29-2)10-6-19)13-11-22-23(15-25)26-27-24(22)17-12-14-30-16-17;1-28-18-7-3-16(4-8-18)24(17-5-9-19(29-2)10-6-17)12-11-20-21(15-24)26-27-22(20)23-25-13-14-30-23/h3-14,16H,15H2,1-2H3,(H,26,27);3-14H,15H2,1-2H3,(H,26,27)
InChIKeyIXIKDLDUNAYZNP-UHFFFAOYSA-N
MW813.98 g/mol
LogP10.35
Rot. Bonds10

About 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole

2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole (PubChem CID 158833456) has the molecular formula C49H43N5O5S and a molecular weight of 813.98 g/mol. Its IUPAC name is 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole.

Molecular Properties

Compound Name2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole
PubChem CID158833456
Molecular FormulaC49H43N5O5S
Molecular Weight813.98 g/mol
Exact Mass813.30
IUPAC Name2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(-c4ccsc4)n[nH]c3C2)cc1.COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(-c4ncco4)n[nH]c3C2)cc1
InChIInChI=1S/C25H22N2O2S.C24H21N3O3/c1-28-20-7-3-18(4-8-20)25(19-5-9-21(29-2)10-6-19)13-11-22-23(15-25)26-27-24(22)17-12-14-30-16-17;1-28-18-7-3-16(4-8-18)24(17-5-9-19(29-2)10-6-17)12-11-20-21(15-24)26-27-22(20)23-25-13-14-30-23/h3-14,16H,15H2,1-2H3,(H,26,27);3-14H,15H2,1-2H3,(H,26,27)
InChIKeyIXIKDLDUNAYZNP-UHFFFAOYSA-N
XLogP10.35
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.98
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole with MolForge

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Related Compounds

2-(6-Phenyl-6-thiophen-3-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole
CID 21928818
2-[6-Phenyl-6-(1,3-thiazol-4-yl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21928836
2-[6-(4-Methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929031
2-[6-(3-Methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929075
2-(6-Phenyl-6-thiophen-2-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole
CID 21929183
2-(6,6-Dithiophen-2-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole
CID 21929521
2-[6,6-Di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929577
2-[6,6-Bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929808
2-[6,6-Bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21930191
Diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate
CID 91379869
5-(furan-2-ylmethyl)-3-(1,3-oxazol-2-ylmethyl)-2-(1H-pyrazol-5-ylmethyl)-4-(thiophen-2-ylmethyl)-3-(triazin-4-yl)-1,2-oxazole
CID 140978070
2-(6,6-Dipyridin-3-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole;4-(6,6-dipyridin-3-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole;6,6-dipyridin-3-yl-3-thiophen-3-yl-1,7-dihydroindazole
CID 157102456

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
The IUPAC name of 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole (CID 158833456) is 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole.
What is the SMILES notation for 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
The canonical SMILES for 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(-c4ccsc4)n[nH]c3C2)cc1.COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(-c4ncco4)n[nH]c3C2)cc1.
What is the InChIKey of 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
The InChIKey is IXIKDLDUNAYZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S.C24H21N3O3/c1-28-20-7-3-18(4-8-20)25(19-5-9-21(29-2)10-6-19)13-11-22-23(15-25)26-27-24(22)17-12-14-30-16-17;1-28-18-7-3-16(4-8-18)24(17-5-9-19(29-2)10-6-17)12-11-20-21(15-24)26-27-22(20)23-25-13-14-30-23/h3-14,16H,15H2,1-2H3,(H,26,27);3-14H,15H2,1-2H3,(H,26,27).
What are the key properties of 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole has a molecular weight of 813.98 g/mol, XLogP of 10.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-bis(4-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(4-methoxyphenyl)-3-thiophen-3-yl-1,7-dihydroindazole is sourced from PubChem (CID 158833456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).