butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate

C17H21FN2O2 — CID 175895806

IUPACbutyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(n2cc(C)c3cc(F)ccc32)C1
InChIInChI=1S/C17H21FN2O2/c1-3-4-7-22-17(21)19-10-14(11-19)20-9-12(2)15-8-13(18)5-6-16(15)20/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3
InChIKeyHITNHIBFZKJYLF-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.88
Rot. Bonds4

About butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate

butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate (PubChem CID 175895806) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate
PubChem CID175895806
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Namebutyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(n2cc(C)c3cc(F)ccc32)C1
InChIInChI=1S/C17H21FN2O2/c1-3-4-7-22-17(21)19-10-14(11-19)20-9-12(2)15-8-13(18)5-6-16(15)20/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3
InChIKeyHITNHIBFZKJYLF-UHFFFAOYSA-N
XLogP3.88
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652
5-fluoro-3-methyl-1-(1-methylpyrrolidin-3-yl)indole
CID 168939774
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
5-fluoro-1-[1-(6-methoxy-3-pyridinyl)azetidin-3-yl]-3-methylindole
CID 153405999
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
ethyl 2-butyl-6-fluoroindole-1-carboxylate
CID 102168540
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 69116229
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 134498576
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866

Frequently Asked Questions

What is the IUPAC name of butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate?
The IUPAC name of butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate (CID 175895806) is butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate is CCCCOC(=O)N1CC(n2cc(C)c3cc(F)ccc32)C1.
What is the InChIKey of butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate?
The InChIKey is HITNHIBFZKJYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-3-4-7-22-17(21)19-10-14(11-19)20-9-12(2)15-8-13(18)5-6-16(15)20/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3.
What are the key properties of butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate?
butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 175895806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).