1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one

C18H22N2O — CID 4266915

IUPAC1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(c2c[nH]c3ccccc23)N(C(C)(C)C)C1=O
InChIInChI=1S/C18H22N2O/c1-11-12(2)17(21)20(18(3,4)5)16(11)14-10-19-15-9-7-6-8-13(14)15/h6-10,16,19H,1-5H3
InChIKeyJIKGFQFACNMMMB-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.19
Rot. Bonds1

About 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one

1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 4266915) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID4266915
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(c2c[nH]c3ccccc23)N(C(C)(C)C)C1=O
InChIInChI=1S/C18H22N2O/c1-11-12(2)17(21)20(18(3,4)5)16(11)14-10-19-15-9-7-6-8-13(14)15/h6-10,16,19H,1-5H3
InChIKeyJIKGFQFACNMMMB-UHFFFAOYSA-N
XLogP4.19
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one (CID 4266915) is 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one is CC1=C(C)C(c2c[nH]c3ccccc23)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is JIKGFQFACNMMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-11-12(2)17(21)20(18(3,4)5)16(11)14-10-19-15-9-7-6-8-13(14)15/h6-10,16,19H,1-5H3.
What are the key properties of 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one?
1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 282.39 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 4266915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).