ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate

C15H17NO3 — CID 11974884

IUPACethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CCC(C)=O
InChIInChI=1S/C15H17NO3/c1-3-19-15(18)14-12(9-8-10(2)17)11-6-4-5-7-13(11)16-14/h4-7,16H,3,8-9H2,1-2H3
InChIKeyFDTJXPOVSJBSLM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.87
Rot. Bonds5

About ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate

ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate (PubChem CID 11974884) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
PubChem CID11974884
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CCC(C)=O
InChIInChI=1S/C15H17NO3/c1-3-19-15(18)14-12(9-8-10(2)17)11-6-4-5-7-13(11)16-14/h4-7,16H,3,8-9H2,1-2H3
InChIKeyFDTJXPOVSJBSLM-UHFFFAOYSA-N
XLogP2.87
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
3-(3-amino-3-oxopropyl)-1H-indole-2-carboxamide
CID 173085414
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-(1-ethoxyethylideneamino)-1H-indole-2-carboxylate
CID 11065638
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate (CID 11974884) is ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1CCC(C)=O.
What is the InChIKey of ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate?
The InChIKey is FDTJXPOVSJBSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-19-15(18)14-12(9-8-10(2)17)11-6-4-5-7-13(11)16-14/h4-7,16H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate?
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 11974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).