tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate

C20H18F2N2O4 — CID 135313159

IUPACtert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2C(F)F)cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H18F2N2O4/c1-20(2,3)28-19(25)23-16-11-13(24(26)27)9-8-12(16)10-17(23)14-6-4-5-7-15(14)18(21)22/h4-11,18H,1-3H3
InChIKeyKEUKRMXAUAMGPS-UHFFFAOYSA-N
MW388.37 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate

tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate (PubChem CID 135313159) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate
PubChem CID135313159
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Nametert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2C(F)F)cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H18F2N2O4/c1-20(2,3)28-19(25)23-16-11-13(24(26)27)9-8-12(16)10-17(23)14-6-4-5-7-15(14)18(21)22/h4-11,18H,1-3H3
InChIKeyKEUKRMXAUAMGPS-UHFFFAOYSA-N
XLogP5.94
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.37
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(tert-Butoxycarbonyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 12130890
9-Methyl-2-nitrocarbazole
CID 154852
tert-Butyl 2-(4-fluorophenyl)-1H-indole-1-carboxylate
CID 11602041
2-(4-Nitro-phenyl)-indole-1-carboxylic acid tert-butyl ester
CID 12130889
2-Nitro-9-phenylcarbazole
CID 149297764
2,7-Dinitro-9-trifluoroacetylcarbazole
CID 129792201
tert-butyl 3-fluoro-9H-carbazole-9-carboxylate
CID 129986987
Tert-butyl 3-methyl-2-(trifluoromethyl)indole-1-carboxylate
CID 131871214
Tert-butyl 5-fluoro-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
CID 134832059
Tert-butyl 2-(2-methylphenyl)indole-1-carboxylate
CID 12130892
Tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate
CID 101355046
tert-Butyl 5-methyl-2-phenyl-1H-indole-1-carboxylate
CID 67702387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate (CID 135313159) is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2C(F)F)cc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate?
The InChIKey is KEUKRMXAUAMGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-20(2,3)28-19(25)23-16-11-13(24(26)27)9-8-12(16)10-17(23)14-6-4-5-7-15(14)18(21)22/h4-11,18H,1-3H3.
What are the key properties of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate?
tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate is sourced from PubChem (CID 135313159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).