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

C24H29NO5 — CID 27136962

IUPAC[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)cc1OC
InChIInChI=1S/C24H29NO5/c1-13-6-5-7-19(13)30-24(27)23-14(2)22-17(25-23)10-16(11-18(22)26)15-8-9-20(28-3)21(12-15)29-4/h8-9,12-13,16,19,25H,5-7,10-11H2,1-4H3/t13-,16+,19+/m0/s1
InChIKeyUCKFFBVDVCNULF-URKNILKWSA-N
MW411.50 g/mol
LogP4.60
Rot. Bonds5

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

[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 27136962) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID27136962
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)cc1OC
InChIInChI=1S/C24H29NO5/c1-13-6-5-7-19(13)30-24(27)23-14(2)22-17(25-23)10-16(11-18(22)26)15-8-9-20(28-3)21(12-15)29-4/h8-9,12-13,16,19,25H,5-7,10-11H2,1-4H3/t13-,16+,19+/m0/s1
InChIKeyUCKFFBVDVCNULF-URKNILKWSA-N
XLogP4.60
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123472
[(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 51407253
(2-methylcyclopentyl) 6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285657
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
[(1R,2R)-2-methylcyclopentyl] (6R)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 6553629
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2236351
cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267589
cyclohexyl (6R)-6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267610
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
methyl (6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 713643

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 27136962) is [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)cc1OC.
What is the InChIKey of [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is UCKFFBVDVCNULF-URKNILKWSA-N. The full InChI is InChI=1S/C24H29NO5/c1-13-6-5-7-19(13)30-24(27)23-14(2)22-17(25-23)10-16(11-18(22)26)15-8-9-20(28-3)21(12-15)29-4/h8-9,12-13,16,19,25H,5-7,10-11H2,1-4H3/t13-,16+,19+/m0/s1.
What are the key properties of [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 27136962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).