2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate

C20H25NO5 — CID 122366153

IUPAC2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C=C(C(=O)OC)C[C@@H](O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H25NO5/c1-3-26-20(24)16-10-14-9-15(19(23)25-2)11-17(22)18(14)21(16)12-13-7-5-4-6-8-13/h4-9,14,16-18,22H,3,10-12H2,1-2H3/t14-,16+,17-,18+/m1/s1
InChIKeyFKISJTAYXWDHCI-SPUZQDLCSA-N
MW359.42 g/mol
LogP1.67
Rot. Bonds5

About 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate

2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate (PubChem CID 122366153) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate
PubChem CID122366153
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C=C(C(=O)OC)C[C@@H](O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H25NO5/c1-3-26-20(24)16-10-14-9-15(19(23)25-2)11-17(22)18(14)21(16)12-13-7-5-4-6-8-13/h4-9,14,16-18,22H,3,10-12H2,1-2H3/t14-,16+,17-,18+/m1/s1
InChIKeyFKISJTAYXWDHCI-SPUZQDLCSA-N
XLogP1.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Hydroxy-8-methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44322645
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949101
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140857451
(2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 175268212
methyl (4R,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
CID 11122855
7-Oxa-1-azaspiro[4.4]nonan-6-one, 2-(2-hydroxyethyl)-1-(phenylmethyl)-, (2R,5R)-rel-
CID 100913320
methyl (2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-2-carboxylate
CID 101907453
methyl (2R,4R,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-2-carboxylate
CID 101907454
methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
CID 134834858
(2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid
CID 134852220
methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
CID 134918779
(5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methylideneoxolan-2-one
CID 134919073

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate?
The IUPAC name of 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate (CID 122366153) is 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate?
The canonical SMILES for 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate is CCOC(=O)[C@@H]1C[C@H]2C=C(C(=O)OC)C[C@@H](O)[C@H]2N1Cc1ccccc1.
What is the InChIKey of 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate?
The InChIKey is FKISJTAYXWDHCI-SPUZQDLCSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-26-20(24)16-10-14-9-15(19(23)25-2)11-17(22)18(14)21(16)12-13-7-5-4-6-8-13/h4-9,14,16-18,22H,3,10-12H2,1-2H3/t14-,16+,17-,18+/m1/s1.
What are the key properties of 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate?
2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate has a molecular weight of 359.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 5-O-methyl (2S,3aS,7R,7aS)-1-benzyl-7-hydroxy-2,3,3a,6,7,7a-hexahydroindole-2,5-dicarboxylate is sourced from PubChem (CID 122366153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).