ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate

C34H33NO5 — CID 102098226

IUPACethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)c2ccc(C)cc2)=C[C@H](CCc2ccc(C)cc2)[C@@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C34H33NO5/c1-5-40-32(38)30-27(31(37)25-17-12-22(3)13-18-25)20-26(19-16-24-14-10-21(2)11-15-24)34(30)28-8-6-7-9-29(28)35(23(4)36)33(34)39/h6-15,17-18,20,26,30H,5,16,19H2,1-4H3/t26-,30+,34-/m0/s1
InChIKeyNZOKSUSWYBWGHR-UOOUMLDNSA-N
MW535.64 g/mol
LogP5.69
Rot. Bonds7

About ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate

ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate (PubChem CID 102098226) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate
PubChem CID102098226
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Nameethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)c2ccc(C)cc2)=C[C@H](CCc2ccc(C)cc2)[C@@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C34H33NO5/c1-5-40-32(38)30-27(31(37)25-17-12-22(3)13-18-25)20-26(19-16-24-14-10-21(2)11-15-24)34(30)28-8-6-7-9-29(28)35(23(4)36)33(34)39/h6-15,17-18,20,26,30H,5,16,19H2,1-4H3/t26-,30+,34-/m0/s1
InChIKeyNZOKSUSWYBWGHR-UOOUMLDNSA-N
XLogP5.69
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568118
ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938831
ethyl 1'-acetyl-2'-oxo-3-phenyl-5-quinolin-2-ylspiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 78115216
1-acetyl-3,3-diethylindol-2-one
CID 59379162
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938835
ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41452982
ethyl 1'-acetyl-3-(3-chlorophenyl)-2'-oxo-2-phenylspiro[4H-imidazole-5,3'-indole]-4-carboxylate
CID 172556786
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
CID 163207332
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate (CID 102098226) is ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate is CCOC(=O)[C@H]1C(C(=O)c2ccc(C)cc2)=C[C@H](CCc2ccc(C)cc2)[C@@]12C(=O)N(C(C)=O)c1ccccc12.
What is the InChIKey of ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate?
The InChIKey is NZOKSUSWYBWGHR-UOOUMLDNSA-N. The full InChI is InChI=1S/C34H33NO5/c1-5-40-32(38)30-27(31(37)25-17-12-22(3)13-18-25)20-26(19-16-24-14-10-21(2)11-15-24)34(30)28-8-6-7-9-29(28)35(23(4)36)33(34)39/h6-15,17-18,20,26,30H,5,16,19H2,1-4H3/t26-,30+,34-/m0/s1.
What are the key properties of ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate?
ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate is sourced from PubChem (CID 102098226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).