9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

C23H24ClF3N2O3 — CID 155511583

IUPAC9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2c3c(n(CCCOc4ccc(Cl)cc4)c12)CNCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O.C2HF3O2/c1-15-4-2-5-19-18-10-11-23-14-20(18)24(21(15)19)12-3-13-25-17-8-6-16(22)7-9-17;3-2(4,5)1(6)7/h2,4-9,23H,3,10-14H2,1H3;(H,6,7)
InChIKeyIEOKKGFGMPPPNU-UHFFFAOYSA-N
MW468.90 g/mol
LogP5.35
Rot. Bonds5

About 9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 155511583) has the molecular formula C23H24ClF3N2O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is 9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID155511583
Molecular FormulaC23H24ClF3N2O3
Molecular Weight468.90 g/mol
Exact Mass468.14
IUPAC Name9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2c3c(n(CCCOc4ccc(Cl)cc4)c12)CNCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O.C2HF3O2/c1-15-4-2-5-19-18-10-11-23-14-20(18)24(21(15)19)12-3-13-25-17-8-6-16(22)7-9-17;3-2(4,5)1(6)7/h2,4-9,23H,3,10-14H2,1H3;(H,6,7)
InChIKeyIEOKKGFGMPPPNU-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

9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 155511584
8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155535863
9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155510412
9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155537612
9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 155537477
1-[3-(4-chlorophenoxy)propyl]-4-methylquinolin-2-one
CID 39768018
9-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,4-tetrahydrocarbazole
CID 56623019
3-[(4-chlorophenoxy)methyl]-1-ethyl-7-methylindole
CID 117186319
6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 91485829
4,8-dimethyl-1-[4-(4-methylphenoxy)butyl]quinolin-2-one
CID 39768203
1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one
CID 2237155
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 155511583) is 9-[3-(4-chlorophenoxy)propyl]-8-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]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is Cc1cccc2c3c(n(CCCOc4ccc(Cl)cc4)c12)CNCC3.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is IEOKKGFGMPPPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O.C2HF3O2/c1-15-4-2-5-19-18-10-11-23-14-20(18)24(21(15)19)12-3-13-25-17-8-6-16(22)7-9-17;3-2(4,5)1(6)7/h2,4-9,23H,3,10-14H2,1H3;(H,6,7).
What are the key properties of 9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
9-[3-(4-chlorophenoxy)propyl]-8-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]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155511583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).