tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate

C28H26N2O6 — CID 102225503

IUPACtert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](c2ccccc2)([C@H]2c3ccccc3[C@@H](O)[C@H]2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C28H26N2O6/c1-27(2,3)36-26(33)29-21-16-10-9-15-20(21)28(25(29)32,17-11-5-4-6-12-17)22-18-13-7-8-14-19(18)24(31)23(22)30(34)35/h4-16,22-24,31H,1-3H3/t22-,23-,24+,28+/m0/s1
InChIKeyUKYJYDLZNQCIPR-FLSMRUOLSA-N
MW486.52 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 102225503) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID102225503
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Nametert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](c2ccccc2)([C@H]2c3ccccc3[C@@H](O)[C@H]2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C28H26N2O6/c1-27(2,3)36-26(33)29-21-16-10-9-15-20(21)28(25(29)32,17-11-5-4-6-12-17)22-18-13-7-8-14-19(18)24(31)23(22)30(34)35/h4-16,22-24,31H,1-3H3/t22-,23-,24+,28+/m0/s1
InChIKeyUKYJYDLZNQCIPR-FLSMRUOLSA-N
XLogP4.73
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 (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-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
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CID 122386902
tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659677
tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
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tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
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tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102125474
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
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CID 102584446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@](c2ccccc2)([C@H]2c3ccccc3[C@@H](O)[C@H]2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is UKYJYDLZNQCIPR-FLSMRUOLSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-27(2,3)36-26(33)29-21-16-10-9-15-20(21)28(25(29)32,17-11-5-4-6-12-17)22-18-13-7-8-14-19(18)24(31)23(22)30(34)35/h4-16,22-24,31H,1-3H3/t22-,23-,24+,28+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 102225503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).