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

C20H20ClFN2O — CID 90680911

IUPAC8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc(OCCCn2c3c(c4cc(Cl)ccc42)CNCC3)cc1
InChIInChI=1S/C20H20ClFN2O/c21-14-2-7-19-17(12-14)18-13-23-9-8-20(18)24(19)10-1-11-25-16-5-3-15(22)4-6-16/h2-7,12,23H,1,8-11,13H2
InChIKeyJFXPNMLRCWCZEB-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.55
Rot. Bonds5

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

8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 90680911) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID90680911
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc(OCCCn2c3c(c4cc(Cl)ccc42)CNCC3)cc1
InChIInChI=1S/C20H20ClFN2O/c21-14-2-7-19-17(12-14)18-13-23-9-8-20(18)24(19)10-1-11-25-16-5-3-15(22)4-6-16/h2-7,12,23H,1,8-11,13H2
InChIKeyJFXPNMLRCWCZEB-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 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 90680911) is 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole is Fc1ccc(OCCCn2c3c(c4cc(Cl)ccc42)CNCC3)cc1.
What is the InChIKey of 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is JFXPNMLRCWCZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c21-14-2-7-19-17(12-14)18-13-23-9-8-20(18)24(19)10-1-11-25-16-5-3-15(22)4-6-16/h2-7,12,23H,1,8-11,13H2.
What are the key properties of 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
8-chloro-5-[3-(4-fluorophenoxy)propyl]-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 8-chloro-5-[3-(4-fluorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 90680911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).