5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one

C18H19BrN2O — CID 69418090

IUPAC5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
SMILESCCc1cc(CC)c(C=C2C(=O)Nc3ccc(Br)c(C)c32)[nH]1
InChIInChI=1S/C18H19BrN2O/c1-4-11-8-12(5-2)20-16(11)9-13-17-10(3)14(19)6-7-15(17)21-18(13)22/h6-9,20H,4-5H2,1-3H3,(H,21,22)
InChIKeyZDVBZAJZBGWFMM-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.70
Rot. Bonds3

About 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one

5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 69418090) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID69418090
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
SMILESCCc1cc(CC)c(C=C2C(=O)Nc3ccc(Br)c(C)c32)[nH]1
InChIInChI=1S/C18H19BrN2O/c1-4-11-8-12(5-2)20-16(11)9-13-17-10(3)14(19)6-7-15(17)21-18(13)22/h6-9,20H,4-5H2,1-3H3,(H,21,22)
InChIKeyZDVBZAJZBGWFMM-UHFFFAOYSA-N
XLogP4.70
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one (CID 69418090) is 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one is CCc1cc(CC)c(C=C2C(=O)Nc3ccc(Br)c(C)c32)[nH]1.
What is the InChIKey of 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is ZDVBZAJZBGWFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-4-11-8-12(5-2)20-16(11)9-13-17-10(3)14(19)6-7-15(17)21-18(13)22/h6-9,20H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 359.27 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 69418090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).