tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate

C17H21N3O4 — CID 166061240

IUPACtert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(N3CCC(=O)NC3=O)ccc21
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-8-6-11-10-12(4-5-13(11)20)19-9-7-14(21)18-15(19)22/h4-5,10H,6-9H2,1-3H3,(H,18,21,22)
InChIKeyHDGIEFMMPPLUCM-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate

tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 166061240) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID166061240
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(N3CCC(=O)NC3=O)ccc21
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-8-6-11-10-12(4-5-13(11)20)19-9-7-14(21)18-15(19)22/h4-5,10H,6-9H2,1-3H3,(H,18,21,22)
InChIKeyHDGIEFMMPPLUCM-UHFFFAOYSA-N
XLogP2.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
tert-butyl 6-acetamido-5-fluoro-2,3-dihydroindole-1-carboxylate
CID 59468798
tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 142313343
tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58440932
tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
CID 66891736
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate (CID 166061240) is tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(N3CCC(=O)NC3=O)ccc21.
What is the InChIKey of tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is HDGIEFMMPPLUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)20-8-6-11-10-12(4-5-13(11)20)19-9-7-14(21)18-15(19)22/h4-5,10H,6-9H2,1-3H3,(H,18,21,22).
What are the key properties of tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 166061240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).