methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate

C18H23NO2 — CID 10493386

IUPACmethyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(Cc2ccccc2)[C@@H]2CCCC=C12
InChIInChI=1S/C18H23NO2/c1-21-18(20)11-15-13-19(12-14-7-3-2-4-8-14)17-10-6-5-9-16(15)17/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyDZPMCJVPEYEORA-DOTOQJQBSA-N
MW285.39 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate

methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate (PubChem CID 10493386) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate
PubChem CID10493386
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(Cc2ccccc2)[C@@H]2CCCC=C12
InChIInChI=1S/C18H23NO2/c1-21-18(20)11-15-13-19(12-14-7-3-2-4-8-14)17-10-6-5-9-16(15)17/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyDZPMCJVPEYEORA-DOTOQJQBSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate with MolForge

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Related Compounds

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Lbt-999
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methyl (1R,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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Rti 32
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3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
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3-(4-Ethyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 22896888
3-(4-Isopropenyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
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methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate (CID 10493386) is methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate is COC(=O)C[C@H]1CN(Cc2ccccc2)[C@@H]2CCCC=C12.
What is the InChIKey of methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate?
The InChIKey is DZPMCJVPEYEORA-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-21-18(20)11-15-13-19(12-14-7-3-2-4-8-14)17-10-6-5-9-16(15)17/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate?
methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate has a molecular weight of 285.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate is sourced from PubChem (CID 10493386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).