(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one

C18H20N2O2 — CID 71003426

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one
SMILESCCOCN1C(=O)/C(=C\c2[nH]c(C)cc2C)c2ccccc21
InChIInChI=1S/C18H20N2O2/c1-4-22-11-20-17-8-6-5-7-14(17)15(18(20)21)10-16-12(2)9-13(3)19-16/h5-10,19H,4,11H2,1-3H3/b15-10-
InChIKeyPIGKEGCOJJSWJF-GDNBJRDFSA-N
MW296.37 g/mol
LogP3.51
Rot. Bonds4

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one (PubChem CID 71003426) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one
PubChem CID71003426
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one
SMILESCCOCN1C(=O)/C(=C\c2[nH]c(C)cc2C)c2ccccc21
InChIInChI=1S/C18H20N2O2/c1-4-22-11-20-17-8-6-5-7-14(17)15(18(20)21)10-16-12(2)9-13(3)19-16/h5-10,19H,4,11H2,1-3H3/b15-10-
InChIKeyPIGKEGCOJJSWJF-GDNBJRDFSA-N
XLogP3.51
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one (CID 71003426) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one is CCOCN1C(=O)/C(=C\c2[nH]c(C)cc2C)c2ccccc21.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one?
The InChIKey is PIGKEGCOJJSWJF-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-22-11-20-17-8-6-5-7-14(17)15(18(20)21)10-16-12(2)9-13(3)19-16/h5-10,19H,4,11H2,1-3H3/b15-10-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one has a molecular weight of 296.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one is sourced from PubChem (CID 71003426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).