tert-butyl 3-(4-oxobutyl)indole-1-carboxylate

C17H21NO3 — CID 172551966

IUPACtert-butyl 3-(4-oxobutyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCCC=O)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-17(2,3)21-16(20)18-12-13(8-6-7-11-19)14-9-4-5-10-15(14)18/h4-5,9-12H,6-8H2,1-3H3
InChIKeyROFKGIQDVOGKCU-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 3-(4-oxobutyl)indole-1-carboxylate

tert-butyl 3-(4-oxobutyl)indole-1-carboxylate (PubChem CID 172551966) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 3-(4-oxobutyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-oxobutyl)indole-1-carboxylate
PubChem CID172551966
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nametert-butyl 3-(4-oxobutyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCCC=O)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-17(2,3)21-16(20)18-12-13(8-6-7-11-19)14-9-4-5-10-15(14)18/h4-5,9-12H,6-8H2,1-3H3
InChIKeyROFKGIQDVOGKCU-UHFFFAOYSA-N
XLogP3.95
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
CID 100932933
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-oxobutyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-oxobutyl)indole-1-carboxylate (CID 172551966) is tert-butyl 3-(4-oxobutyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-oxobutyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-oxobutyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCCC=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-(4-oxobutyl)indole-1-carboxylate?
The InChIKey is ROFKGIQDVOGKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,3)21-16(20)18-12-13(8-6-7-11-19)14-9-4-5-10-15(14)18/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-oxobutyl)indole-1-carboxylate?
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-oxobutyl)indole-1-carboxylate is sourced from PubChem (CID 172551966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).