9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

C23H24ClF3N2O4 — CID 155526406

IUPAC9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O2.C2HF3O2/c1-25-17-7-8-20-19(13-17)18-9-10-23-14-21(18)24(20)11-2-12-26-16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-8,13,23H,2,9-12,14H2,1H3;(H,6,7)
InChIKeyXIXNMBPQISAPAN-UHFFFAOYSA-N
MW484.90 g/mol
LogP5.05
Rot. Bonds6

About 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 155526406) has the molecular formula C23H24ClF3N2O4 and a molecular weight of 484.90 g/mol. Its IUPAC name is 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID155526406
Molecular FormulaC23H24ClF3N2O4
Molecular Weight484.90 g/mol
Exact Mass484.14
IUPAC Name9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O2.C2HF3O2/c1-25-17-7-8-20-19(13-17)18-9-10-23-14-21(18)24(20)11-2-12-26-16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-8,13,23H,2,9-12,14H2,1H3;(H,6,7)
InChIKeyXIXNMBPQISAPAN-UHFFFAOYSA-N
XLogP5.05
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 155526406) is 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is XIXNMBPQISAPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2.C2HF3O2/c1-25-17-7-8-20-19(13-17)18-9-10-23-14-21(18)24(20)11-2-12-26-16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-8,13,23H,2,9-12,14H2,1H3;(H,6,7).
What are the key properties of 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 484.90 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-chlorophenoxy)propyl]-6-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155526406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).