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

C25H31NO6 — CID 41123472

IUPAC[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)cc(OC)c1OC
InChIInChI=1S/C25H31NO6/c1-13-7-6-8-19(13)32-25(28)23-14(2)22-17(26-23)9-15(10-18(22)27)16-11-20(29-3)24(31-5)21(12-16)30-4/h11-13,15,19,26H,6-10H2,1-5H3/t13-,15-,19-/m0/s1
InChIKeyGYNIGXQVEMIMCO-RFUYNDQBSA-N
MW441.52 g/mol
LogP4.61
Rot. Bonds6

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

[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 41123472) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID41123472
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)cc(OC)c1OC
InChIInChI=1S/C25H31NO6/c1-13-7-6-8-19(13)32-25(28)23-14(2)22-17(26-23)9-15(10-18(22)27)16-11-20(29-3)24(31-5)21(12-16)30-4/h11-13,15,19,26H,6-10H2,1-5H3/t13-,15-,19-/m0/s1
InChIKeyGYNIGXQVEMIMCO-RFUYNDQBSA-N
XLogP4.61
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 27136962
(2-methylcyclopentyl) 6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285657
butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5309717
[(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 51408113
[(1R,2R)-2-methylcyclopentyl] (6R)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 6553629
2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123465
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
cyclohexyl (6R)-6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267610
cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267589
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate (CID 41123472) is [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate is COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)cc(OC)c1OC.
What is the InChIKey of [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is GYNIGXQVEMIMCO-RFUYNDQBSA-N. The full InChI is InChI=1S/C25H31NO6/c1-13-7-6-8-19(13)32-25(28)23-14(2)22-17(26-23)9-15(10-18(22)27)16-11-20(29-3)24(31-5)21(12-16)30-4/h11-13,15,19,26H,6-10H2,1-5H3/t13-,15-,19-/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 41123472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).