ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate

C32H48N2O3 — CID 144657401

IUPACethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate
SMILESCC.COC(=O)C(=O)c1cn(C2CC3CCC(C)C(C2)N3C2CCCCCCCCC2)c2ccccc12
InChIInChI=1S/C30H42N2O3.C2H6/c1-21-16-17-23-18-24(19-28(21)32(23)22-12-8-6-4-3-5-7-9-13-22)31-20-26(29(33)30(34)35-2)25-14-10-11-15-27(25)31;1-2/h10-11,14-15,20-24,28H,3-9,12-13,16-19H2,1-2H3;1-2H3
InChIKeyLYQAHSOREDGMON-UHFFFAOYSA-N
MW508.75 g/mol
LogP7.72
Rot. Bonds4

About ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate

ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate (PubChem CID 144657401) has the molecular formula C32H48N2O3 and a molecular weight of 508.75 g/mol. Its IUPAC name is ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate
PubChem CID144657401
Molecular FormulaC32H48N2O3
Molecular Weight508.75 g/mol
Exact Mass508.37
IUPAC Nameethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate
SMILESCC.COC(=O)C(=O)c1cn(C2CC3CCC(C)C(C2)N3C2CCCCCCCCC2)c2ccccc12
InChIInChI=1S/C30H42N2O3.C2H6/c1-21-16-17-23-18-24(19-28(21)32(23)22-12-8-6-4-3-5-7-9-13-22)31-20-26(29(33)30(34)35-2)25-14-10-11-15-27(25)31;1-2/h10-11,14-15,20-24,28H,3-9,12-13,16-19H2,1-2H3;1-2H3
InChIKeyLYQAHSOREDGMON-UHFFFAOYSA-N
XLogP7.72
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]indol-3-yl]-2-oxoacetamide
CID 90266735
1-[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]indole-3-carboxylic acid
CID 68762000
2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid
CID 134482114
methyl 2-(1-methoxyindol-3-yl)-2-oxoacetate
CID 11128197
methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate
CID 11831748
methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
CID 22591996
methyl 1-(oxolan-2-yl)indole-3-carboxylate
CID 122385558
1-cyclopropyl-3-methylindole;ethane
CID 145207186
1-(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
CID 67859526
(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone
CID 124518631
methyl 2-oxo-2-[1-(3-propoxypropyl)indol-3-yl]acetate
CID 143393503
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate?
The IUPAC name of ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate (CID 144657401) is ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate is CC.COC(=O)C(=O)c1cn(C2CC3CCC(C)C(C2)N3C2CCCCCCCCC2)c2ccccc12.
What is the InChIKey of ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate?
The InChIKey is LYQAHSOREDGMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3.C2H6/c1-21-16-17-23-18-24(19-28(21)32(23)22-12-8-6-4-3-5-7-9-13-22)31-20-26(29(33)30(34)35-2)25-14-10-11-15-27(25)31;1-2/h10-11,14-15,20-24,28H,3-9,12-13,16-19H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate?
ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate has a molecular weight of 508.75 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 144657401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).