5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole

C20H20ClFN2O — CID 86302354

IUPAC5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCNC1
InChIInChI=1S/C20H20ClFN2O/c21-14-2-5-16(6-3-14)25-11-1-10-24-19-7-4-15(22)12-17(19)18-13-23-9-8-20(18)24/h2-7,12,23H,1,8-11,13H2
InChIKeyAYKQXOKTTGHBAI-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.55
Rot. Bonds5

About 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole

5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 86302354) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID86302354
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCNC1
InChIInChI=1S/C20H20ClFN2O/c21-14-2-5-16(6-3-14)25-11-1-10-24-19-7-4-15(22)12-17(19)18-13-23-9-8-20(18)24/h2-7,12,23H,1,8-11,13H2
InChIKeyAYKQXOKTTGHBAI-UHFFFAOYSA-N
XLogP4.55
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 86302354) is 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole is Fc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCNC1.
What is the InChIKey of 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is AYKQXOKTTGHBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c21-14-2-5-16(6-3-14)25-11-1-10-24-19-7-4-15(22)12-17(19)18-13-23-9-8-20(18)24/h2-7,12,23H,1,8-11,13H2.
What are the key properties of 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole?
5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 358.84 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenoxy)propyl]-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 86302354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).