ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate

C31H29NO4 — CID 71568118

IUPACethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CCc2ccccc2)[C@]2(C(=O)N(C(C)=O)c3ccccc32)[C@H]1c1ccccc1
InChIInChI=1S/C31H29NO4/c1-3-36-29(34)25-20-24(19-18-22-12-6-4-7-13-22)31(28(25)23-14-8-5-9-15-23)26-16-10-11-17-27(26)32(21(2)33)30(31)35/h4-17,20,24,28H,3,18-19H2,1-2H3/t24-,28+,31-/m1/s1
InChIKeyJGJFEZMPMRAIIN-YIHZDXAJSA-N
MW479.58 g/mol
LogP5.35
Rot. Bonds6

About ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate

ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate (PubChem CID 71568118) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
PubChem CID71568118
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Nameethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CCc2ccccc2)[C@]2(C(=O)N(C(C)=O)c3ccccc32)[C@H]1c1ccccc1
InChIInChI=1S/C31H29NO4/c1-3-36-29(34)25-20-24(19-18-22-12-6-4-7-13-22)31(28(25)23-14-8-5-9-15-23)26-16-10-11-17-27(26)32(21(2)33)30(31)35/h4-17,20,24,28H,3,18-19H2,1-2H3/t24-,28+,31-/m1/s1
InChIKeyJGJFEZMPMRAIIN-YIHZDXAJSA-N
XLogP5.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1'-acetyl-2'-oxo-3-phenyl-5-quinolin-2-ylspiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 78115216
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
ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
CID 122224688
ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate
CID 54750060
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
1-acetyl-3-benzyl-3-methylindol-2-one
CID 102230524
diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 101493388
ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate
CID 102527170
1-acetyl-3,3-diethylindol-2-one
CID 59379162
ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41452982
ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 139181675

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate (CID 71568118) is ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate is CCOC(=O)C1=C[C@@H](CCc2ccccc2)[C@]2(C(=O)N(C(C)=O)c3ccccc32)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate?
The InChIKey is JGJFEZMPMRAIIN-YIHZDXAJSA-N. The full InChI is InChI=1S/C31H29NO4/c1-3-36-29(34)25-20-24(19-18-22-12-6-4-7-13-22)31(28(25)23-14-8-5-9-15-23)26-16-10-11-17-27(26)32(21(2)33)30(31)35/h4-17,20,24,28H,3,18-19H2,1-2H3/t24-,28+,31-/m1/s1.
What are the key properties of ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate?
ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate is sourced from PubChem (CID 71568118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).