ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate

C20H22N2O5 — CID 86586941

IUPACethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2C(=O)CC3=C2CCCC3=O)cc1
InChIInChI=1S/C20H22N2O5/c1-2-27-20(26)13-6-8-14(9-7-13)21-18(24)10-11-22-16-4-3-5-17(23)15(16)12-19(22)25/h6-9H,2-5,10-12H2,1H3,(H,21,24)
InChIKeyAYZPIAQCPOWPPR-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.43
Rot. Bonds6

About ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate

ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate (PubChem CID 86586941) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate
PubChem CID86586941
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2C(=O)CC3=C2CCCC3=O)cc1
InChIInChI=1S/C20H22N2O5/c1-2-27-20(26)13-6-8-14(9-7-13)21-18(24)10-11-22-16-4-3-5-17(23)15(16)12-19(22)25/h6-9H,2-5,10-12H2,1H3,(H,21,24)
InChIKeyAYZPIAQCPOWPPR-UHFFFAOYSA-N
XLogP2.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate (CID 86586941) is ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN2C(=O)CC3=C2CCCC3=O)cc1.
What is the InChIKey of ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate?
The InChIKey is AYZPIAQCPOWPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-27-20(26)13-6-8-14(9-7-13)21-18(24)10-11-22-16-4-3-5-17(23)15(16)12-19(22)25/h6-9H,2-5,10-12H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate?
ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 86586941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).