ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate

C22H22FN3O3 — CID 42883379

IUPACethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3c(c4cc(F)ccc4n3C)C2)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-29-21(27)14-4-7-16(8-5-14)24-22(28)26-11-10-20-18(13-26)17-12-15(23)6-9-19(17)25(20)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,28)
InChIKeyDOJMBSOPCNVUIT-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.08
Rot. Bonds3

About ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate

ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate (PubChem CID 42883379) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate
PubChem CID42883379
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Nameethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3c(c4cc(F)ccc4n3C)C2)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-29-21(27)14-4-7-16(8-5-14)24-22(28)26-11-10-20-18(13-26)17-12-15(23)6-9-19(17)25(20)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,28)
InChIKeyDOJMBSOPCNVUIT-UHFFFAOYSA-N
XLogP4.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695075
ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate
CID 58159589
ethyl 4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]benzoate
CID 2954621
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[(1-ethyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]benzoate
CID 39850939
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
CID 25018931
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
CID 53057988
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate (CID 42883379) is ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCc3c(c4cc(F)ccc4n3C)C2)cc1.
What is the InChIKey of ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate?
The InChIKey is DOJMBSOPCNVUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-29-21(27)14-4-7-16(8-5-14)24-22(28)26-11-10-20-18(13-26)17-12-15(23)6-9-19(17)25(20)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate?
ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate has a molecular weight of 395.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 42883379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).