2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate

C23H29NO6S — CID 41123465

IUPAC2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C23H29NO6S/c1-6-31-8-7-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3/t14-/m0/s1
InChIKeyBYQAGEBWHKEPPU-AWEZNQCLSA-N
MW447.55 g/mol
LogP4.17
Rot. Bonds9

About 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate

2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 41123465) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID41123465
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C23H29NO6S/c1-6-31-8-7-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3/t14-/m0/s1
InChIKeyBYQAGEBWHKEPPU-AWEZNQCLSA-N
XLogP4.17
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5309717
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123472
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285537
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
2-methoxyethyl 6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15992348
2-propoxyethyl (6R)-6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 7013861
ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 17228885
heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285510
2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285447

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate (CID 41123465) is 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate is CCSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2.
What is the InChIKey of 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is BYQAGEBWHKEPPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-6-31-8-7-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3/t14-/m0/s1.
What are the key properties of 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 41123465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).