5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole

C17H23NO — CID 140532715

IUPAC5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole
SMILESCOC1CCC2N=C(c3ccccc3)C(C)(C)C2C1
InChIInChI=1S/C17H23NO/c1-17(2)14-11-13(19-3)9-10-15(14)18-16(17)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3
InChIKeyGAAJPLSPBWIZPY-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.70
Rot. Bonds2

About 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole

5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole (PubChem CID 140532715) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole
PubChem CID140532715
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole
SMILESCOC1CCC2N=C(c3ccccc3)C(C)(C)C2C1
InChIInChI=1S/C17H23NO/c1-17(2)14-11-13(19-3)9-10-15(14)18-16(17)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3
InChIKeyGAAJPLSPBWIZPY-UHFFFAOYSA-N
XLogP3.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,6-dimethyloxan-4-yl)ethyl]-1,1-diphenylmethanimine
CID 126599319
3,3-Dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindol-5-ol
CID 140532718
2,9,9-Trimethyl-7-(4-phenylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909626
2-Butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole
CID 177394472
2-Methoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole
CID 177461174
2-Ethoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole
CID 177574089
2-[(4,4-Dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)oxy]-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole
CID 177636650

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole?
The IUPAC name of 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole (CID 140532715) is 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole.
What is the SMILES notation for 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole?
The canonical SMILES for 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole is COC1CCC2N=C(c3ccccc3)C(C)(C)C2C1.
What is the InChIKey of 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole?
The InChIKey is GAAJPLSPBWIZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-17(2)14-11-13(19-3)9-10-15(14)18-16(17)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3.
What are the key properties of 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole?
5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole has a molecular weight of 257.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,3-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydroindole is sourced from PubChem (CID 140532715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).