tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate

C19H18N2O5 — CID 164681239

IUPACtert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](c2ccccc2)([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18N2O5/c1-18(2,3)26-17(23)20-15-12-8-7-11-14(15)19(16(20)22,21(24)25)13-9-5-4-6-10-13/h4-12H,1-3H3/t19-/m1/s1
InChIKeyZWYPBSBCQLFXFM-LJQANCHMSA-N
MW354.36 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 164681239) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
PubChem CID164681239
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Nametert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](c2ccccc2)([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18N2O5/c1-18(2,3)26-17(23)20-15-12-8-7-11-14(15)19(16(20)22,21(24)25)13-9-5-4-6-10-13/h4-12H,1-3H3/t19-/m1/s1
InChIKeyZWYPBSBCQLFXFM-LJQANCHMSA-N
XLogP3.49
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.49
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

tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102125474
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659953
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate (CID 164681239) is tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](c2ccccc2)([N+](=O)[O-])c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is ZWYPBSBCQLFXFM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-18(2,3)26-17(23)20-15-12-8-7-11-14(15)19(16(20)22,21(24)25)13-9-5-4-6-10-13/h4-12H,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 164681239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).