3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C20H24N2O — CID 134611920

IUPAC3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESc1ccc(COc2cccc(C3NNC4CCCCC43)c2)cc1
InChIInChI=1S/C20H24N2O/c1-2-7-15(8-3-1)14-23-17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)21-22-20/h1-3,6-10,13,18-22H,4-5,11-12,14H2
InChIKeyGBXINWNQODWOIE-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.97
Rot. Bonds4

About 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134611920) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134611920
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESc1ccc(COc2cccc(C3NNC4CCCCC43)c2)cc1
InChIInChI=1S/C20H24N2O/c1-2-7-15(8-3-1)14-23-17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)21-22-20/h1-3,6-10,13,18-22H,4-5,11-12,14H2
InChIKeyGBXINWNQODWOIE-UHFFFAOYSA-N
XLogP3.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine
CID 93068855
1-(3-methylcyclohexyl)-3-phenylmethoxybenzene
CID 174634961
3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
2-[(3-phenylmethoxyphenyl)methyl]cyclohexan-1-amine
CID 82185961
(2S)-2-(3-phenylmethoxyphenyl)piperazine;hydrochloride
CID 171193942
3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 53407712
CID 57452903
CID 57452903
1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene
CID 18955609
(3S)-3-(3-phenylmethoxyphenyl)morpholine
CID 171193333
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
(3S)-3-(3-phenylmethoxyphenyl)morpholine;hydrochloride
CID 171193334

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134611920) is 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is c1ccc(COc2cccc(C3NNC4CCCCC43)c2)cc1.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is GBXINWNQODWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-2-7-15(8-3-1)14-23-17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)21-22-20/h1-3,6-10,13,18-22H,4-5,11-12,14H2.
What are the key properties of 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 308.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 134611920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).