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

C22H22BrF3N2O3 — CID 155510412

IUPAC9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(OCCCn2c3c(c4ccccc42)CCNC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21BrN2O.C2HF3O2/c21-15-6-8-16(9-7-15)24-13-3-12-23-19-5-2-1-4-17(19)18-10-11-22-14-20(18)23;3-2(4,5)1(6)7/h1-2,4-9,22H,3,10-14H2;(H,6,7)
InChIKeyCBEWBEMTTSGCAF-UHFFFAOYSA-N
MW499.33 g/mol
LogP5.15
Rot. Bonds5

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

9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 155510412) has the molecular formula C22H22BrF3N2O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID155510412
Molecular FormulaC22H22BrF3N2O3
Molecular Weight499.33 g/mol
Exact Mass498.08
IUPAC Name9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(OCCCn2c3c(c4ccccc42)CCNC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21BrN2O.C2HF3O2/c21-15-6-8-16(9-7-15)24-13-3-12-23-19-5-2-1-4-17(19)18-10-11-22-14-20(18)23;3-2(4,5)1(6)7/h1-2,4-9,22H,3,10-14H2;(H,6,7)
InChIKeyCBEWBEMTTSGCAF-UHFFFAOYSA-N
XLogP5.15
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 155510412) is 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is Brc1ccc(OCCCn2c3c(c4ccccc42)CCNC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is CBEWBEMTTSGCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O.C2HF3O2/c21-15-6-8-16(9-7-15)24-13-3-12-23-19-5-2-1-4-17(19)18-10-11-22-14-20(18)23;3-2(4,5)1(6)7/h1-2,4-9,22H,3,10-14H2;(H,6,7).
What are the key properties of 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 499.33 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155510412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).