ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate

C20H33NO4 — CID 143412746

IUPACethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate
SMILESCC.CCOC(=O)CC.CCOCCC1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C13H17NO2.C5H10O2.C2H6/c1-3-16-9-8-13(2)10-6-4-5-7-11(10)14-12(13)15;1-3-5(6)7-4-2;1-2/h4-7H,3,8-9H2,1-2H3,(H,14,15);3-4H2,1-2H3;1-2H3
InChIKeyJJJNDRBQPRONLH-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.31
Rot. Bonds6

About ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate

ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate (PubChem CID 143412746) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate.

Molecular Properties

Compound Nameethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate
PubChem CID143412746
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nameethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate
SMILESCC.CCOC(=O)CC.CCOCCC1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C13H17NO2.C5H10O2.C2H6/c1-3-16-9-8-13(2)10-6-4-5-7-11(10)14-12(13)15;1-3-5(6)7-4-2;1-2/h4-7H,3,8-9H2,1-2H3,(H,14,15);3-4H2,1-2H3;1-2H3
InChIKeyJJJNDRBQPRONLH-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-3-(2-ethoxyethyl)-1H-indol-2-one
CID 13287103
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
2-[(3S)-3-amino-2-oxo-1H-indol-3-yl]acetic acid
CID 134861638
CID 146949857
CID 146949857
N-(3-methyl-2-oxo-1H-indol-3-yl)propanamide
CID 148811384
3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 126469346
[4-[2-oxo-3-(4-propanoyloxyphenyl)-1H-indol-3-yl]phenyl] propanoate
CID 170900337
4-(3-fluoro-2-oxo-1H-indol-3-yl)butyl acetate
CID 101031126
3,3-dimethyl-1H-indol-2-one;ethanol
CID 158151574
ethyl 2-(2',4-dioxospiro[1,3-thiazolidine-2,3'-1H-indole]-3-yl)acetate
CID 43842432
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate?
The IUPAC name of ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate (CID 143412746) is ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate.
What is the SMILES notation for ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate?
The canonical SMILES for ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate is CC.CCOC(=O)CC.CCOCCC1(C)C(=O)Nc2ccccc21.
What is the InChIKey of ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate?
The InChIKey is JJJNDRBQPRONLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C5H10O2.C2H6/c1-3-16-9-8-13(2)10-6-4-5-7-11(10)14-12(13)15;1-3-5(6)7-4-2;1-2/h4-7H,3,8-9H2,1-2H3,(H,14,15);3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate?
ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate has a molecular weight of 351.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-ethoxyethyl)-3-methyl-1H-indol-2-one;ethyl propanoate is sourced from PubChem (CID 143412746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).