5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole

C29H35ClN2O2 — CID 172609747

IUPAC5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole
SMILESCC1(C)CC(C=C(c2ccc(Cl)cc2)c2ccc3c(cnn3C3CCCCO3)c2)CC(C)(C)O1
InChIInChI=1S/C29H35ClN2O2/c1-28(2)17-20(18-29(3,4)34-28)15-25(21-8-11-24(30)12-9-21)22-10-13-26-23(16-22)19-31-32(26)27-7-5-6-14-33-27/h8-13,15-16,19-20,27H,5-7,14,17-18H2,1-4H3
InChIKeyKGJJULAQGCHYRU-UHFFFAOYSA-N
MW479.06 g/mol
LogP7.80
Rot. Bonds4

About 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole

5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole (PubChem CID 172609747) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole
PubChem CID172609747
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Name5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole
SMILESCC1(C)CC(C=C(c2ccc(Cl)cc2)c2ccc3c(cnn3C3CCCCO3)c2)CC(C)(C)O1
InChIInChI=1S/C29H35ClN2O2/c1-28(2)17-20(18-29(3,4)34-28)15-25(21-8-11-24(30)12-9-21)22-10-13-26-23(16-22)19-31-32(26)27-7-5-6-14-33-27/h8-13,15-16,19-20,27H,5-7,14,17-18H2,1-4H3
InChIKeyKGJJULAQGCHYRU-UHFFFAOYSA-N
XLogP7.80
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-1-(oxan-2-yl)indazole
CID 138754771
2-bromo-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 170560839
5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
CID 165137431
5-bromo-1-(oxan-2-yl)indazole;ethane;2-methylpropan-2-ol
CID 143864203
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406
1-(oxan-2-yl)indazole-5-carbonitrile
CID 58125480
1-[(2S)-oxan-2-yl]indazole
CID 124562379
3-[1-(oxan-2-yl)indazol-5-yl]prop-2-ynal
CID 86663366
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole
CID 140874193
5-(3-oxabicyclo[4.1.0]heptan-1-yl)-1-(oxan-2-yl)indazole
CID 178036677

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole (CID 172609747) is 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole is CC1(C)CC(C=C(c2ccc(Cl)cc2)c2ccc3c(cnn3C3CCCCO3)c2)CC(C)(C)O1.
What is the InChIKey of 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole?
The InChIKey is KGJJULAQGCHYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O2/c1-28(2)17-20(18-29(3,4)34-28)15-25(21-8-11-24(30)12-9-21)22-10-13-26-23(16-22)19-31-32(26)27-7-5-6-14-33-27/h8-13,15-16,19-20,27H,5-7,14,17-18H2,1-4H3.
What are the key properties of 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole?
5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole has a molecular weight of 479.06 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-2-(2,2,6,6-tetramethyloxan-4-yl)ethenyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 172609747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).