methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate

C20H15FN2O2 — CID 162411117

IUPACmethyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(c(C)n1)c1ccccc1n2-c1cccc(F)c1
InChIInChI=1S/C20H15FN2O2/c1-12-19-15-8-3-4-9-17(15)23(14-7-5-6-13(21)10-14)18(19)11-16(22-12)20(24)25-2/h3-11H,1-2H3
InChIKeyPIFNVVQTDJHPHG-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.41
Rot. Bonds2

About methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate

methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate (PubChem CID 162411117) has the molecular formula C20H15FN2O2 and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate
PubChem CID162411117
Molecular FormulaC20H15FN2O2
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Namemethyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(c(C)n1)c1ccccc1n2-c1cccc(F)c1
InChIInChI=1S/C20H15FN2O2/c1-12-19-15-8-3-4-9-17(15)23(14-7-5-6-13(21)10-14)18(19)11-16(22-12)20(24)25-2/h3-11H,1-2H3
InChIKeyPIFNVVQTDJHPHG-UHFFFAOYSA-N
XLogP4.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate?
The IUPAC name of methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate (CID 162411117) is methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate is COC(=O)c1cc2c(c(C)n1)c1ccccc1n2-c1cccc(F)c1.
What is the InChIKey of methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate?
The InChIKey is PIFNVVQTDJHPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2/c1-12-19-15-8-3-4-9-17(15)23(14-7-5-6-13(21)10-14)18(19)11-16(22-12)20(24)25-2/h3-11H,1-2H3.
What are the key properties of methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate?
methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-fluorophenyl)-1-methylpyrido[4,3-b]indole-3-carboxylate is sourced from PubChem (CID 162411117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).