5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H22ClF3N2O — CID 90680901

IUPAC5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClF3N2O/c1-27-11-9-21-19(14-27)18-13-15(22(24,25)26)3-8-20(18)28(21)10-2-12-29-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyXBYPGKZSUUYCRK-UHFFFAOYSA-N
MW422.88 g/mol
LogP5.77
Rot. Bonds5

About 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 90680901) has the molecular formula C22H22ClF3N2O and a molecular weight of 422.88 g/mol. Its IUPAC name is 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID90680901
Molecular FormulaC22H22ClF3N2O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClF3N2O/c1-27-11-9-21-19(14-27)18-13-15(22(24,25)26)3-8-20(18)28(21)10-2-12-29-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyXBYPGKZSUUYCRK-UHFFFAOYSA-N
XLogP5.77
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 90680901) is 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is XBYPGKZSUUYCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O/c1-27-11-9-21-19(14-27)18-13-15(22(24,25)26)3-8-20(18)28(21)10-2-12-29-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 422.88 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 90680901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).