1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole

C20H24FN3O2 — CID 166723373

IUPAC1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1cc(C)nc(F)c12
InChIInChI=1S/C20H24FN3O2/c1-13-10-16-19(20(21)22-13)14-11-17(25-2)18(12-15(14)23-16)26-9-5-8-24-6-3-4-7-24/h10-12,23H,3-9H2,1-2H3
InChIKeyGWAWFUROKJBSCL-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.04
Rot. Bonds6

About 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole

1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole (PubChem CID 166723373) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
PubChem CID166723373
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1cc(C)nc(F)c12
InChIInChI=1S/C20H24FN3O2/c1-13-10-16-19(20(21)22-13)14-11-17(25-2)18(12-15(14)23-16)26-9-5-8-24-6-3-4-7-24/h10-12,23H,3-9H2,1-2H3
InChIKeyGWAWFUROKJBSCL-UHFFFAOYSA-N
XLogP4.04
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole?
The IUPAC name of 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole (CID 166723373) is 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole?
The canonical SMILES for 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole is COc1cc2c(cc1OCCCN1CCCC1)[nH]c1cc(C)nc(F)c12.
What is the InChIKey of 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole?
The InChIKey is GWAWFUROKJBSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13-10-16-19(20(21)22-13)14-11-17(25-2)18(12-15(14)23-16)26-9-5-8-24-6-3-4-7-24/h10-12,23H,3-9H2,1-2H3.
What are the key properties of 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole?
1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole has a molecular weight of 357.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 166723373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).