tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C17H21FN2O2 — CID 69314233

IUPACtert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3cc(F)ccc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-8-7-15-13(10-20)12-9-11(18)5-6-14(12)19(15)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBAMITVKGYOPSQX-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.61
Rot. Bonds

About tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 69314233) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID69314233
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3cc(F)ccc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-8-7-15-13(10-20)12-9-11(18)5-6-14(12)19(15)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBAMITVKGYOPSQX-UHFFFAOYSA-N
XLogP3.61
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

Iprindole
CID 21722
OC-000459
CID 11462174
Mebhydrolin
CID 22530
ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
1-[4-(3-Carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]ethanone
CID 2899994
1-(2,3-dimethyl-1H-indol-1-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 4229169
1-(3,4-Dihydro-1H-pyrido[4,3-B]indol-2(5H)-YL)ethanone
CID 648697
tert-butyl 2-[4-(cyanomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190804
tert-butyl 2-[4-(2-cyanoethyl)phenyl]-1H-indole-1-carboxylate
CID 25190805
4-(3-Carbazol-9-yl-2-hydroxypropyl)piperazine-1-carbaldehyde
CID 2903990
Pyrazino[1,2-a]indole, 1,2,3,4-tetrahydro-2,10-dimethyl-
CID 3764701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 69314233) is tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cn1c2c(c3cc(F)ccc31)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is BAMITVKGYOPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-8-7-15-13(10-20)12-9-11(18)5-6-14(12)19(15)4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 69314233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).