tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate

C16H19N3O5 — CID 59335002

IUPACtert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate
SMILESCN(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-15(21)18-9-12(14(20)17(4)5)11-7-6-10(19(22)23)8-13(11)18/h6-9H,1-5H3
InChIKeyMRMOXHCZTPPOKG-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate

tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate (PubChem CID 59335002) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate
PubChem CID59335002
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nametert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate
SMILESCN(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-15(21)18-9-12(14(20)17(4)5)11-7-6-10(19(22)23)8-13(11)18/h6-9H,1-5H3
InChIKeyMRMOXHCZTPPOKG-UHFFFAOYSA-N
XLogP3.03
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
CID 155213730
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen
CID 158779488
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate
CID 59335054
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
CID 59334887
2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
CID 59335033
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
CID 86708640
tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate
CID 165381988
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
CID 11779075
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate (CID 59335002) is tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate is CN(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate?
The InChIKey is MRMOXHCZTPPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-16(2,3)24-15(21)18-9-12(14(20)17(4)5)11-7-6-10(19(22)23)8-13(11)18/h6-9H,1-5H3.
What are the key properties of tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate?
tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate is sourced from PubChem (CID 59335002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).