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

C19H18N2O4 — CID 2704518

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C19H18N2O4/c1-10-17(12(3)22)11(2)21-18(10)19(24)25-9-16(23)14-8-20-15-7-5-4-6-13(14)15/h4-8,20-21H,9H2,1-3H3
InChIKeyDTNQSUJTDLEFPP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.36
Rot. Bonds5

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

[2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2704518) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2704518
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1C
InChIInChI=1S/C19H18N2O4/c1-10-17(12(3)22)11(2)21-18(10)19(24)25-9-16(23)14-8-20-15-7-5-4-6-13(14)15/h4-8,20-21H,9H2,1-3H3
InChIKeyDTNQSUJTDLEFPP-UHFFFAOYSA-N
XLogP3.36
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2704518) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1C.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DTNQSUJTDLEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10-17(12(3)22)11(2)21-18(10)19(24)25-9-16(23)14-8-20-15-7-5-4-6-13(14)15/h4-8,20-21H,9H2,1-3H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2704518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).