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

C23H24ClF3N2O3 — CID 155537476

IUPAC9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O.C2HF3O2/c1-15-3-8-20-19(13-15)18-9-10-23-14-21(18)24(20)11-2-12-25-17-6-4-16(22)5-7-17;3-2(4,5)1(6)7/h3-8,13,23H,2,9-12,14H2,1H3;(H,6,7)
InChIKeyOAYKIIBUCYZSBN-UHFFFAOYSA-N
MW468.90 g/mol
LogP5.35
Rot. Bonds5

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

9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 155537476) has the molecular formula C23H24ClF3N2O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID155537476
Molecular FormulaC23H24ClF3N2O3
Molecular Weight468.90 g/mol
Exact Mass468.14
IUPAC Name9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O.C2HF3O2/c1-15-3-8-20-19(13-15)18-9-10-23-14-21(18)24(20)11-2-12-25-17-6-4-16(22)5-7-17;3-2(4,5)1(6)7/h3-8,13,23H,2,9-12,14H2,1H3;(H,6,7)
InChIKeyOAYKIIBUCYZSBN-UHFFFAOYSA-N
XLogP5.35
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
CID 58730915
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic Acid
CID 11222822
US10221173, Example 44
CID 135277062
US10221173, Example 54
CID 135277063
2-[3-(4-Chloro-phenoxy)-propyl]-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 10882775
8-Chloro-2-[3-(4-fluoro-phenoxy)-propyl]-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44351193
US10954193, Example 135
CID 117929395
Antifungal C38
CID 86302354
6-Chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155561348
1h-Indole,3-[2-[4-(4-chlorophenoxy)-1-piperidinyl]ethyl]-
CID 21428691
US10954193, Example 34
CID 117929251
US10954193, Example 33
CID 117937647

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 155537476) is 9-[3-(4-chlorophenoxy)propyl]-6-methyl-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-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is OAYKIIBUCYZSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O.C2HF3O2/c1-15-3-8-20-19(13-15)18-9-10-23-14-21(18)24(20)11-2-12-25-17-6-4-16(22)5-7-17;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-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 468.90 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155537476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).