tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate

C27H25FN2O5 — CID 102125474

IUPACtert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](c2ccccc2)([C@H](C[N+](=O)[O-])c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H25FN2O5/c1-26(2,3)35-25(32)30-23-16-10-8-14-20(23)27(24(30)31,18-11-5-4-6-12-18)21(17-29(33)34)19-13-7-9-15-22(19)28/h4-16,21H,17H2,1-3H3/t21-,27+/m1/s1
InChIKeyVICGQDCLZWSKEA-ZBLYBZFDSA-N
MW476.50 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 102125474) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID102125474
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Nametert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](c2ccccc2)([C@H](C[N+](=O)[O-])c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H25FN2O5/c1-26(2,3)35-25(32)30-23-16-10-8-14-20(23)27(24(30)31,18-11-5-4-6-12-18)21(17-29(33)34)19-13-7-9-15-22(19)28/h4-16,21H,17H2,1-3H3/t21-,27+/m1/s1
InChIKeyVICGQDCLZWSKEA-ZBLYBZFDSA-N
XLogP5.45
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.45
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

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tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
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CID 102292363
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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 (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
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tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate (CID 102125474) is tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](c2ccccc2)([C@H](C[N+](=O)[O-])c2ccccc2F)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is VICGQDCLZWSKEA-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-26(2,3)35-25(32)30-23-16-10-8-14-20(23)27(24(30)31,18-11-5-4-6-12-18)21(17-29(33)34)19-13-7-9-15-22(19)28/h4-16,21H,17H2,1-3H3/t21-,27+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 102125474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).