6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H21F3N2O — CID 3677572

IUPAC6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFC(F)(F)c1ccccc1C1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H21F3N2O/c26-25(27,28)21-9-5-4-8-19(21)23-24-18(12-13-29-23)20-14-17(10-11-22(20)30-24)31-15-16-6-2-1-3-7-16/h1-11,14,23,29-30H,12-13,15H2
InChIKeyWVTPTHKYIHUSEQ-UHFFFAOYSA-N
MW422.45 g/mol
LogP6.00
Rot. Bonds4

About 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3677572) has the molecular formula C25H21F3N2O and a molecular weight of 422.45 g/mol. Its IUPAC name is 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3677572
Molecular FormulaC25H21F3N2O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFC(F)(F)c1ccccc1C1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C25H21F3N2O/c26-25(27,28)21-9-5-4-8-19(21)23-24-18(12-13-29-23)20-14-17(10-11-22(20)30-24)31-15-16-6-2-1-3-7-16/h1-11,14,23,29-30H,12-13,15H2
InChIKeyWVTPTHKYIHUSEQ-UHFFFAOYSA-N
XLogP6.00
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

6-methoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3668532
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4682798
1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3282736
1-(2,6-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5038370
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750
6-chloro-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677568
1-(3,5-dichloro-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5019163
6-phenylmethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3880139
1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5024058
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
1-(4-methoxy-2,3,6-trimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3995725

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3677572) is 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is FC(F)(F)c1ccccc1C1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21.
What is the InChIKey of 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WVTPTHKYIHUSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O/c26-25(27,28)21-9-5-4-8-19(21)23-24-18(12-13-29-23)20-14-17(10-11-22(20)30-24)31-15-16-6-2-1-3-7-16/h1-11,14,23,29-30H,12-13,15H2.
What are the key properties of 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 422.45 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3677572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).