ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate

C53H69N3O9 — CID 158197246

IUPACethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCC(C)C)c2ccccc12.CCOC(=O)c1c(C=O)n(CCC(C)C)c2ccccc12.CCOC(=O)c1c(COC(C)=O)n(CCC(C)C)c2ccccc12
InChIInChI=1S/C19H25NO4.C17H21NO3.C17H23NO2/c1-5-23-19(22)18-15-8-6-7-9-16(15)20(11-10-13(2)3)17(18)12-24-14(4)21;1-4-21-17(20)16-13-7-5-6-8-14(13)18(15(16)11-19)10-9-12(2)3;1-5-20-17(19)16-13(4)18(11-10-12(2)3)15-9-7-6-8-14(15)16/h6-9,13H,5,10-12H2,1-4H3;5-8,11-12H,4,9-10H2,1-3H3;6-9,12H,5,10-11H2,1-4H3
InChIKeyGAMJWRBAYBCMJZ-UHFFFAOYSA-N
MW892.15 g/mol
LogP11.78
Rot. Bonds18

About ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate

ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate (PubChem CID 158197246) has the molecular formula C53H69N3O9 and a molecular weight of 892.15 g/mol. Its IUPAC name is ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate
PubChem CID158197246
Molecular FormulaC53H69N3O9
Molecular Weight892.15 g/mol
Exact Mass891.50
IUPAC Nameethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCC(C)C)c2ccccc12.CCOC(=O)c1c(C=O)n(CCC(C)C)c2ccccc12.CCOC(=O)c1c(COC(C)=O)n(CCC(C)C)c2ccccc12
InChIInChI=1S/C19H25NO4.C17H21NO3.C17H23NO2/c1-5-23-19(22)18-15-8-6-7-9-16(15)20(11-10-13(2)3)17(18)12-24-14(4)21;1-4-21-17(20)16-13-7-5-6-8-14(13)18(15(16)11-19)10-9-12(2)3;1-5-20-17(19)16-13(4)18(11-10-12(2)3)15-9-7-6-8-14(15)16/h6-9,13H,5,10-12H2,1-4H3;5-8,11-12H,4,9-10H2,1-3H3;6-9,12H,5,10-11H2,1-4H3
InChIKeyGAMJWRBAYBCMJZ-UHFFFAOYSA-N
XLogP11.78
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.15
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-3-formyl-1H-indole-2-carboxylate
CID 5236937
[4-[2-[9-(2-Methoxycarbonylindol-1-yl)nonoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10189284
NAD Synthetase Inhibitor, 5
CID 9848561
ethyl 1-(2-fluorobenzyl)-3-formyl-1H-indole-2-carboxylate
CID 5236933
ethyl 1-benzyl-3-formyl-1H-indole-2-carboxylate
CID 5236936
Dimethyl 1-[(3-carbamimidoylphenyl)methyl]indole-2,3-dicarboxylate
CID 9956768
2-Diethylaminoethyl 1-benzylindole-2-carboxylate
CID 393486
2-Diethylaminoethyl 1-phenylindole-2-carboxylate
CID 393492
[4-[2-[7-(2-Methoxycarbonylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10145201
[4-[2-[8-(2-Methoxycarbonylindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 11124884
Methyl 9-[4-[2-[4-(3-methoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)butyl-methylamino]ethyl-methylamino]butyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 145961338
Indole-2-carboxylic acid, 1-benzyl-, ethyl ester
CID 140166

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate?
The IUPAC name of ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate (CID 158197246) is ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(CCC(C)C)c2ccccc12.CCOC(=O)c1c(C=O)n(CCC(C)C)c2ccccc12.CCOC(=O)c1c(COC(C)=O)n(CCC(C)C)c2ccccc12.
What is the InChIKey of ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate?
The InChIKey is GAMJWRBAYBCMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.C17H21NO3.C17H23NO2/c1-5-23-19(22)18-15-8-6-7-9-16(15)20(11-10-13(2)3)17(18)12-24-14(4)21;1-4-21-17(20)16-13-7-5-6-8-14(13)18(15(16)11-19)10-9-12(2)3;1-5-20-17(19)16-13(4)18(11-10-12(2)3)15-9-7-6-8-14(15)16/h6-9,13H,5,10-12H2,1-4H3;5-8,11-12H,4,9-10H2,1-3H3;6-9,12H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate?
ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate has a molecular weight of 892.15 g/mol, XLogP of 11.78, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetyloxymethyl)-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-formyl-1-(3-methylbutyl)indole-3-carboxylate;ethyl 2-methyl-1-(3-methylbutyl)indole-3-carboxylate is sourced from PubChem (CID 158197246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).