ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate

C20H27NO3 — CID 100973545

IUPACethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2ccccc2n1C(=O)C(CC)(CC)CC
InChIInChI=1S/C20H27NO3/c1-6-20(7-2,8-3)19(23)21-16-13-11-10-12-15(16)14(5)17(21)18(22)24-9-4/h10-13H,6-9H2,1-5H3
InChIKeyOUJIOZFLOAJIQW-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.98
Rot. Bonds6

About ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate

ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate (PubChem CID 100973545) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
PubChem CID100973545
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2ccccc2n1C(=O)C(CC)(CC)CC
InChIInChI=1S/C20H27NO3/c1-6-20(7-2,8-3)19(23)21-16-13-11-10-12-15(16)14(5)17(21)18(22)24-9-4/h10-13H,6-9H2,1-5H3
InChIKeyOUJIOZFLOAJIQW-UHFFFAOYSA-N
XLogP4.98
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate
CID 172740118
ethyl 1-benzoyl-3-bromoindole-2-carboxylate
CID 68975642
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
ethyl 1-bromo-3-chloroindole-2-carboxylate
CID 90912569
ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate
CID 10806019
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl 2-carbazol-9-ylprop-2-enoate
CID 23150324
diethyl pyrido[2,3-b]indole-3,9-dicarboxylate
CID 11723020

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate?
The IUPAC name of ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate (CID 100973545) is ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate?
The canonical SMILES for ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate is CCOC(=O)c1c(C)c2ccccc2n1C(=O)C(CC)(CC)CC.
What is the InChIKey of ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate?
The InChIKey is OUJIOZFLOAJIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-6-20(7-2,8-3)19(23)21-16-13-11-10-12-15(16)14(5)17(21)18(22)24-9-4/h10-13H,6-9H2,1-5H3.
What are the key properties of ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate?
ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 100973545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).