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

C21H23FN2O — CID 90680922

IUPAC8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(OCCCn2c3c(c4cc(F)ccc42)CNCC3)cc1
InChIInChI=1S/C21H23FN2O/c1-15-3-6-17(7-4-15)25-12-2-11-24-20-8-5-16(22)13-18(20)19-14-23-10-9-21(19)24/h3-8,13,23H,2,9-12,14H2,1H3
InChIKeyVBXNNSMDROLQLO-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.20
Rot. Bonds5

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

8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 90680922) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID90680922
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(OCCCn2c3c(c4cc(F)ccc42)CNCC3)cc1
InChIInChI=1S/C21H23FN2O/c1-15-3-6-17(7-4-15)25-12-2-11-24-20-8-5-16(22)13-18(20)19-14-23-10-9-21(19)24/h3-8,13,23H,2,9-12,14H2,1H3
InChIKeyVBXNNSMDROLQLO-UHFFFAOYSA-N
XLogP4.20
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.20
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-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 90680922) is 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole is Cc1ccc(OCCCn2c3c(c4cc(F)ccc42)CNCC3)cc1.
What is the InChIKey of 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is VBXNNSMDROLQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-15-3-6-17(7-4-15)25-12-2-11-24-20-8-5-16(22)13-18(20)19-14-23-10-9-21(19)24/h3-8,13,23H,2,9-12,14H2,1H3.
What are the key properties of 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 338.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[3-(4-methylphenoxy)propyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 90680922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).