ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate

C21H18FN3O3 — CID 169079729

IUPACethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2ccc3c([nH]c4c(NC)cc(F)cc43)c2=O)c1
InChIInChI=1S/C21H18FN3O3/c1-3-28-21(27)12-5-4-6-14(9-12)25-8-7-15-16-10-13(22)11-17(23-2)18(16)24-19(15)20(25)26/h4-11,23-24H,3H2,1-2H3
InChIKeyJBVUFXFQMSSXGI-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.83
Rot. Bonds4

About ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate

ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate (PubChem CID 169079729) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate
PubChem CID169079729
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Nameethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2ccc3c([nH]c4c(NC)cc(F)cc43)c2=O)c1
InChIInChI=1S/C21H18FN3O3/c1-3-28-21(27)12-5-4-6-14(9-12)25-8-7-15-16-10-13(22)11-17(23-2)18(16)24-19(15)20(25)26/h4-11,23-24H,3H2,1-2H3
InChIKeyJBVUFXFQMSSXGI-UHFFFAOYSA-N
XLogP3.83
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate with MolForge

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Related Compounds

(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-2-(1H-indol-2-ylformamido)-4-methylpentanamide
CID 23648426
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CID 10000577
ethyl 3-[(3,4-difluorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10070121
Ethyl 1,1-dimethyl-3-(4-fluorobenzoyl)-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 11750111
Ethyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25121533
Isopropyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223264
propyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223265
Methyl 4-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 44143523
Ethyl 1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-carboxylate
CID 49830944
Ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 15951678
butyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223266
ethyl 1-(formylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
CID 2840515

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate?
The IUPAC name of ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate (CID 169079729) is ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate?
The canonical SMILES for ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate is CCOC(=O)c1cccc(-n2ccc3c([nH]c4c(NC)cc(F)cc43)c2=O)c1.
What is the InChIKey of ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate?
The InChIKey is JBVUFXFQMSSXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-3-28-21(27)12-5-4-6-14(9-12)25-8-7-15-16-10-13(22)11-17(23-2)18(16)24-19(15)20(25)26/h4-11,23-24H,3H2,1-2H3.
What are the key properties of ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate?
ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate has a molecular weight of 379.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate is sourced from PubChem (CID 169079729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).