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

C15H13FN2O2 — CID 10333417

IUPACpropyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIInChI=1S/C15H13FN2O2/c1-2-5-20-15(19)13-7-11-10-6-9(16)3-4-12(10)18-14(11)8-17-13/h3-4,6-8,18H,2,5H2,1H3
InChIKeyZLGLMSLIGAXDKW-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.42
Rot. Bonds3

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

propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10333417) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID10333417
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Namepropyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIInChI=1S/C15H13FN2O2/c1-2-5-20-15(19)13-7-11-10-6-9(16)3-4-12(10)18-14(11)8-17-13/h3-4,6-8,18H,2,5H2,1H3
InChIKeyZLGLMSLIGAXDKW-UHFFFAOYSA-N
XLogP3.42
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 6918825
butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10401564
3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate
CID 10091268
ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136265
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
6-fluoro-9H-pyrido[3,4-b]indol-3-amine
CID 115022160
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136242
propyl isoquinoline-3-carboxylate
CID 162715167
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
CID 4713438
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid
CID 54050489

Frequently Asked Questions

What is the IUPAC name of propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (CID 10333417) is propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is CCCOC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12.
What is the InChIKey of propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZLGLMSLIGAXDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-2-5-20-15(19)13-7-11-10-6-9(16)3-4-12(10)18-14(11)8-17-13/h3-4,6-8,18H,2,5H2,1H3.
What are the key properties of propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 272.28 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10333417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).