methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate

C13H9FN2O2 — CID 6918825

IUPACmethyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIInChI=1S/C13H9FN2O2/c1-18-13(17)11-5-9-8-4-7(14)2-3-10(8)16-12(9)6-15-11/h2-6,16H,1H3
InChIKeyDDYYXTJVRZXHTJ-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.64
Rot. Bonds1

About methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 6918825) has the molecular formula C13H9FN2O2 and a molecular weight of 244.22 g/mol. Its IUPAC name is methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID6918825
Molecular FormulaC13H9FN2O2
Molecular Weight244.22 g/mol
Exact Mass244.06
IUPAC Namemethyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIInChI=1S/C13H9FN2O2/c1-18-13(17)11-5-9-8-4-7(14)2-3-10(8)16-12(9)6-15-11/h2-6,16H,1H3
InChIKeyDDYYXTJVRZXHTJ-UHFFFAOYSA-N
XLogP2.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10333417
methyl 7-fluoro-3,4-dihydropyrrolo[2,3-b]indole-2-carboxylate
CID 141490537
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
6-fluoro-9H-pyrido[3,4-b]indol-3-amine
CID 115022160
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
N-tert-butyl-6-methoxy-9H-pyrido[3,4-b]indole-3-carboxamide
CID 11833410
methyl 4-(4-fluorophenyl)pyridine-2-carboxylate
CID 54226711
butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10401564
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (CID 6918825) is methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12.
What is the InChIKey of methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DDYYXTJVRZXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2/c1-18-13(17)11-5-9-8-4-7(14)2-3-10(8)16-12(9)6-15-11/h2-6,16H,1H3.
What are the key properties of methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 244.22 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 6918825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).