[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H20N2O4 — CID 2122744

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C
InChIInChI=1S/C19H20N2O4/c1-11-17(13(3)22)12(2)20-18(11)19(24)25-10-16(23)21-9-8-14-6-4-5-7-15(14)21/h4-7,20H,8-10H2,1-3H3
InChIKeyHULWOKMSVGXLQU-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.58
Rot. Bonds4

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2122744) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2122744
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C
InChIInChI=1S/C19H20N2O4/c1-11-17(13(3)22)12(2)20-18(11)19(24)25-10-16(23)21-9-8-14-6-4-5-7-15(14)21/h4-7,20H,8-10H2,1-3H3
InChIKeyHULWOKMSVGXLQU-UHFFFAOYSA-N
XLogP2.58
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2122744) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HULWOKMSVGXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-11-17(13(3)22)12(2)20-18(11)19(24)25-10-16(23)21-9-8-14-6-4-5-7-15(14)21/h4-7,20H,8-10H2,1-3H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2122744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).