1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate

C23H27NO5 — CID 11811398

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESC=CCCC[C@@H]1C(=O)C=C[C@H]2C[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C23H27NO5/c1-3-4-6-11-18-20(25)13-12-17-14-19(22(26)28-2)24(21(17)18)23(27)29-15-16-9-7-5-8-10-16/h3,5,7-10,12-13,17-19,21H,1,4,6,11,14-15H2,2H3/t17-,18+,19-,21-/m0/s1
InChIKeySLVQDOUVSBLHTP-JTJHWIPRSA-N
MW397.47 g/mol
LogP3.67
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (PubChem CID 11811398) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
PubChem CID11811398
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESC=CCCC[C@@H]1C(=O)C=C[C@H]2C[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C23H27NO5/c1-3-4-6-11-18-20(25)13-12-17-14-19(22(26)28-2)24(21(17)18)23(27)29-15-16-9-7-5-8-10-16/h3,5,7-10,12-13,17-19,21H,1,4,6,11,14-15H2,2H3/t17-,18+,19-,21-/m0/s1
InChIKeySLVQDOUVSBLHTP-JTJHWIPRSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate with MolForge

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
Methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 45261446

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (CID 11811398) is 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is C=CCCC[C@@H]1C(=O)C=C[C@H]2C[C@@H](C(=O)OC)N(C(=O)OCc3ccccc3)[C@H]12.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The InChIKey is SLVQDOUVSBLHTP-JTJHWIPRSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-4-6-11-18-20(25)13-12-17-14-19(22(26)28-2)24(21(17)18)23(27)29-15-16-9-7-5-8-10-16/h3,5,7-10,12-13,17-19,21H,1,4,6,11,14-15H2,2H3/t17-,18+,19-,21-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is sourced from PubChem (CID 11811398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).