ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate

C33H29NO4 — CID 139181675

IUPACethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C)[C@]2(C(=O)N(Cc3c4ccccc4cc4ccccc34)c3ccccc32)[C@@H]1C(C)=O
InChIInChI=1S/C33H29NO4/c1-4-38-31(36)26-17-20(2)33(30(26)21(3)35)28-15-9-10-16-29(28)34(32(33)37)19-27-24-13-7-5-11-22(24)18-23-12-6-8-14-25(23)27/h5-18,20,30H,4,19H2,1-3H3/t20-,30-,33-/m1/s1
InChIKeyNNJKILZFXXDGCR-JSSHLTTDSA-N
MW503.60 g/mol
LogP6.12
Rot. Bonds5

About ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate

ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate (PubChem CID 139181675) has the molecular formula C33H29NO4 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
PubChem CID139181675
Molecular FormulaC33H29NO4
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Nameethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C)[C@]2(C(=O)N(Cc3c4ccccc4cc4ccccc34)c3ccccc32)[C@@H]1C(C)=O
InChIInChI=1S/C33H29NO4/c1-4-38-31(36)26-17-20(2)33(30(26)21(3)35)28-15-9-10-16-29(28)34(32(33)37)19-27-24-13-7-5-11-22(24)18-23-12-6-8-14-25(23)27/h5-18,20,30H,4,19H2,1-3H3/t20-,30-,33-/m1/s1
InChIKeyNNJKILZFXXDGCR-JSSHLTTDSA-N
XLogP6.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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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 (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568118
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40873758
ethyl 2-ethyl-6-methyl-1-naphthalen-1-yl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231612
1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 6499592
ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate
CID 156548587
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
CID 102219896
anthracen-9-ylmethyl acetate
CID 27876
diethyl 4-(4-bromophenyl)-1-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 71653160
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41339036
3-hydroxy-1-(3-naphthalen-1-yloxypropyl)-3-(2-oxopropyl)indol-2-one
CID 6499622

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate (CID 139181675) is ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate is CCOC(=O)C1=C[C@@H](C)[C@]2(C(=O)N(Cc3c4ccccc4cc4ccccc34)c3ccccc32)[C@@H]1C(C)=O.
What is the InChIKey of ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
The InChIKey is NNJKILZFXXDGCR-JSSHLTTDSA-N. The full InChI is InChI=1S/C33H29NO4/c1-4-38-31(36)26-17-20(2)33(30(26)21(3)35)28-15-9-10-16-29(28)34(32(33)37)19-27-24-13-7-5-11-22(24)18-23-12-6-8-14-25(23)27/h5-18,20,30H,4,19H2,1-3H3/t20-,30-,33-/m1/s1.
What are the key properties of ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5S)-5-acetyl-1'-(anthracen-9-ylmethyl)-3-methyl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate is sourced from PubChem (CID 139181675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).