methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C21H29NO4 — CID 112821890

IUPACmethyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1CN1C(C(=O)OC)CC2CCCCC21
InChIInChI=1S/C21H29NO4/c1-4-26-20-10-9-15(14(2)23)11-17(20)13-22-18-8-6-5-7-16(18)12-19(22)21(24)25-3/h9-11,16,18-19H,4-8,12-13H2,1-3H3
InChIKeyWZJZCNLITAPRFK-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.59
Rot. Bonds6

About methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 112821890) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID112821890
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1CN1C(C(=O)OC)CC2CCCCC21
InChIInChI=1S/C21H29NO4/c1-4-26-20-10-9-15(14(2)23)11-17(20)13-22-18-8-6-5-7-16(18)12-19(22)21(24)25-3/h9-11,16,18-19H,4-8,12-13H2,1-3H3
InChIKeyWZJZCNLITAPRFK-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aR,7aS)-1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98786296
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
CID 63911813
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2998699
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
CID 112808311
(5S)-3-[(5-acetyl-2-ethoxyphenyl)methyl]-5-cyclohexyl-5-methylimidazolidine-2,4-dione
CID 7043517
methyl 1-[(7-methyl-2-oxochromen-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029505
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
1-[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 83136835

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 112821890) is methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is CCOc1ccc(C(C)=O)cc1CN1C(C(=O)OC)CC2CCCCC21.
What is the InChIKey of methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is WZJZCNLITAPRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-26-20-10-9-15(14(2)23)11-17(20)13-22-18-8-6-5-7-16(18)12-19(22)21(24)25-3/h9-11,16,18-19H,4-8,12-13H2,1-3H3.
What are the key properties of methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-acetyl-2-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 112821890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).