ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate

C30H26N2O7 — CID 54750060

IUPACethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C(O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)N(C(C)=O)c3ccccc32)[C@@H]1c1ccccc1
InChIInChI=1S/C30H26N2O7/c1-3-39-28(35)26-25(34)17-23(19-13-15-21(16-14-19)32(37)38)30(27(26)20-9-5-4-6-10-20)22-11-7-8-12-24(22)31(18(2)33)29(30)36/h4-16,23,27,34H,3,17H2,1-2H3/t23-,27+,30+/m0/s1
InChIKeySDZAHBCBYGWUSW-NTGKZJMKSA-N
MW526.55 g/mol
LogP5.07
Rot. Bonds5

About ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate

ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate (PubChem CID 54750060) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate
PubChem CID54750060
Molecular FormulaC30H26N2O7
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC Nameethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C(O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)N(C(C)=O)c3ccccc32)[C@@H]1c1ccccc1
InChIInChI=1S/C30H26N2O7/c1-3-39-28(35)26-25(34)17-23(19-13-15-21(16-14-19)32(37)38)30(27(26)20-9-5-4-6-10-20)22-11-7-8-12-24(22)31(18(2)33)29(30)36/h4-16,23,27,34H,3,17H2,1-2H3/t23-,27+,30+/m0/s1
InChIKeySDZAHBCBYGWUSW-NTGKZJMKSA-N
XLogP5.07
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568118
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
ethyl 1'-acetyl-2'-oxo-3-phenyl-5-quinolin-2-ylspiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 78115216
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate
CID 101242663
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
ethyl 4-(4-nitrophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366378
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255847

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate (CID 54750060) is ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate is CCOC(=O)C1=C(O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)N(C(C)=O)c3ccccc32)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate?
The InChIKey is SDZAHBCBYGWUSW-NTGKZJMKSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-3-39-28(35)26-25(34)17-23(19-13-15-21(16-14-19)32(37)38)30(27(26)20-9-5-4-6-10-20)22-11-7-8-12-24(22)31(18(2)33)29(30)36/h4-16,23,27,34H,3,17H2,1-2H3/t23-,27+,30+/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate?
ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate is sourced from PubChem (CID 54750060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).