tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate

C15H20N2O4 — CID 50999112

IUPACtert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H20N2O4/c1-14(2,3)21-13(18)16-9-15(4,5)11-7-6-10(17(19)20)8-12(11)16/h6-8H,9H2,1-5H3
InChIKeyLXCSKRDBTOIEGW-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate

tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate (PubChem CID 50999112) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
PubChem CID50999112
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nametert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H20N2O4/c1-14(2,3)21-13(18)16-9-15(4,5)11-7-6-10(17(19)20)8-12(11)16/h6-8H,9H2,1-5H3
InChIKeyLXCSKRDBTOIEGW-UHFFFAOYSA-N
XLogP3.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
CID 82490367
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467
tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
CID 169332941
tert-butyl 5'-nitro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-carboxylate
CID 118186268
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130269109
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 172977016
tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980774
tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate (CID 50999112) is tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate?
The InChIKey is LXCSKRDBTOIEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-14(2,3)21-13(18)16-9-15(4,5)11-7-6-10(17(19)20)8-12(11)16/h6-8H,9H2,1-5H3.
What are the key properties of tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate?
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate is sourced from PubChem (CID 50999112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).