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

C22H21BrClF3N2O3 — CID 155535863

IUPAC8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OCCCn2c3c(c4cccc(Br)c42)CCNC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20BrClN2O.C2HF3O2/c21-18-4-1-3-17-16-9-10-23-13-19(16)24(20(17)18)11-2-12-25-15-7-5-14(22)6-8-15;3-2(4,5)1(6)7/h1,3-8,23H,2,9-13H2;(H,6,7)
InChIKeyPLHMNAHQGJJZGW-UHFFFAOYSA-N
MW533.77 g/mol
LogP5.81
Rot. Bonds5

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

8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 155535863) has the molecular formula C22H21BrClF3N2O3 and a molecular weight of 533.77 g/mol. Its IUPAC name is 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID155535863
Molecular FormulaC22H21BrClF3N2O3
Molecular Weight533.77 g/mol
Exact Mass532.04
IUPAC Name8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OCCCn2c3c(c4cccc(Br)c42)CCNC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20BrClN2O.C2HF3O2/c21-18-4-1-3-17-16-9-10-23-13-19(16)24(20(17)18)11-2-12-25-15-7-5-14(22)6-8-15;3-2(4,5)1(6)7/h1,3-8,23H,2,9-13H2;(H,6,7)
InChIKeyPLHMNAHQGJJZGW-UHFFFAOYSA-N
XLogP5.81
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.77
LogP ≤ 55.81
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 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 155535863) is 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is Clc1ccc(OCCCn2c3c(c4cccc(Br)c42)CCNC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is PLHMNAHQGJJZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O.C2HF3O2/c21-18-4-1-3-17-16-9-10-23-13-19(16)24(20(17)18)11-2-12-25-15-7-5-14(22)6-8-15;3-2(4,5)1(6)7/h1,3-8,23H,2,9-13H2;(H,6,7).
What are the key properties of 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 533.77 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155535863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).