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

C23H25F3N2O4 — CID 155537612

IUPAC9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1OCCCn1c2c(c3ccccc31)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O2.C2HF3O2/c1-24-20-9-4-5-10-21(20)25-14-6-13-23-18-8-3-2-7-16(18)17-11-12-22-15-19(17)23;3-2(4,5)1(6)7/h2-5,7-10,22H,6,11-15H2,1H3;(H,6,7)
InChIKeyVOFJEJVYAPCMMT-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.40
Rot. Bonds6

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

9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 155537612) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID155537612
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1OCCCn1c2c(c3ccccc31)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O2.C2HF3O2/c1-24-20-9-4-5-10-21(20)25-14-6-13-23-18-8-3-2-7-16(18)17-11-12-22-15-19(17)23;3-2(4,5)1(6)7/h2-5,7-10,22H,6,11-15H2,1H3;(H,6,7)
InChIKeyVOFJEJVYAPCMMT-UHFFFAOYSA-N
XLogP4.40
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.40
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-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 155537612) is 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is COc1ccccc1OCCCn1c2c(c3ccccc31)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is VOFJEJVYAPCMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.C2HF3O2/c1-24-20-9-4-5-10-21(20)25-14-6-13-23-18-8-3-2-7-16(18)17-11-12-22-15-19(17)23;3-2(4,5)1(6)7/h2-5,7-10,22H,6,11-15H2,1H3;(H,6,7).
What are the key properties of 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155537612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).