ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

C28H25NO4 — CID 177422501

IUPACethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESCCOC(=O)N1C(=O)C2(c3ccccc31)[C@H](c1ccccc1)CC(=O)C[C@H]2c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-33-27(32)29-25-16-10-9-15-22(25)28(26(29)31)23(19-11-5-3-6-12-19)17-21(30)18-24(28)20-13-7-4-8-14-20/h3-16,23-24H,2,17-18H2,1H3/t23-,24-/m0/s1
InChIKeyBAUQHOQJWVYVLO-ZEQRLZLVSA-N
MW439.51 g/mol
LogP5.36
Rot. Bonds3

About ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (PubChem CID 177422501) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
PubChem CID177422501
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Nameethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESCCOC(=O)N1C(=O)C2(c3ccccc31)[C@H](c1ccccc1)CC(=O)C[C@H]2c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-33-27(32)29-25-16-10-9-15-22(25)28(26(29)31)23(19-11-5-3-6-12-19)17-21(30)18-24(28)20-13-7-4-8-14-20/h3-16,23-24H,2,17-18H2,1H3/t23-,24-/m0/s1
InChIKeyBAUQHOQJWVYVLO-ZEQRLZLVSA-N
XLogP5.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
1-O'-tert-butyl 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
CID 102431276
ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate
CID 54750060
ethyl 6-chloro-4'-(3-chlorophenyl)-2'-(4-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 90943590
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568118
ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 68959456
ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 70676923
ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate
CID 139267150
1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
CID 122380076
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The IUPAC name of ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (CID 177422501) is ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is CCOC(=O)N1C(=O)C2(c3ccccc31)[C@H](c1ccccc1)CC(=O)C[C@H]2c1ccccc1.
What is the InChIKey of ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The InChIKey is BAUQHOQJWVYVLO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H25NO4/c1-2-33-27(32)29-25-16-10-9-15-22(25)28(26(29)31)23(19-11-5-3-6-12-19)17-21(30)18-24(28)20-13-7-4-8-14-20/h3-16,23-24H,2,17-18H2,1H3/t23-,24-/m0/s1.
What are the key properties of ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 177422501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).