ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate

C16H19NO3 — CID 68719600

IUPACethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)CC(C)C)ccc2[nH]1
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)14-9-12-8-11(5-6-13(12)17-14)15(18)7-10(2)3/h5-6,8-10,17H,4,7H2,1-3H3
InChIKeyLBTXOYHUSZESFI-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.57
Rot. Bonds5

About ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate

ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate (PubChem CID 68719600) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
PubChem CID68719600
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)CC(C)C)ccc2[nH]1
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)14-9-12-8-11(5-6-13(12)17-14)15(18)7-10(2)3/h5-6,8-10,17H,4,7H2,1-3H3
InChIKeyLBTXOYHUSZESFI-UHFFFAOYSA-N
XLogP3.57
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate (CID 68719600) is ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(C(=O)CC(C)C)ccc2[nH]1.
What is the InChIKey of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
The InChIKey is LBTXOYHUSZESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-16(19)14-9-12-8-11(5-6-13(12)17-14)15(18)7-10(2)3/h5-6,8-10,17H,4,7H2,1-3H3.
What are the key properties of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 68719600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).