ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate

C21H27NO6 — CID 23260195

IUPACethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@@H]2O
InChIInChI=1S/C21H27NO6/c1-4-28-20(25)21-11-6-5-7-17(21)22(19(24)18(21)23)12-10-14-8-9-15(26-2)16(13-14)27-3/h7-9,13,18,23H,4-6,10-12H2,1-3H3/t18-,21+/m0/s1
InChIKeyQFZNSCSSNRFSFZ-GHTZIAJQSA-N
MW389.45 g/mol
LogP2.07
Rot. Bonds7

About ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate

ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate (PubChem CID 23260195) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
PubChem CID23260195
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Nameethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@@H]2O
InChIInChI=1S/C21H27NO6/c1-4-28-20(25)21-11-6-5-7-17(21)22(19(24)18(21)23)12-10-14-8-9-15(26-2)16(13-14)27-3/h7-9,13,18,23H,4-6,10-12H2,1-3H3/t18-,21+/m0/s1
InChIKeyQFZNSCSSNRFSFZ-GHTZIAJQSA-N
XLogP2.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 71502020
ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 71501660
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001
(1R,2S,6R,7S)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7238061
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4,6-dihydro-3H-indole-3a-carboxylate
CID 11509025
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-3a,6-dihydro-3H-indole-2,5-dione
CID 101465772

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
The IUPAC name of ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate (CID 23260195) is ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate.
What is the SMILES notation for ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
The canonical SMILES for ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@@H]2O.
What is the InChIKey of ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
The InChIKey is QFZNSCSSNRFSFZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H27NO6/c1-4-28-20(25)21-11-6-5-7-17(21)22(19(24)18(21)23)12-10-14-8-9-15(26-2)16(13-14)27-3/h7-9,13,18,23H,4-6,10-12H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate?
ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate is sourced from PubChem (CID 23260195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).