2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile

C21H18N4O3 — CID 146889192

IUPAC2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile
SMILES[H]/N=C1/C(=C2Cc3cccc(C#N)c3N2)C(=O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H18N4O3/c1-27-15-7-14(8-16(9-15)28-2)25-11-18(26)19(21(25)23)17-6-12-4-3-5-13(10-22)20(12)24-17/h3-5,7-9,23-24H,6,11H2,1-2H3/b19-17?,23-21-
InChIKeyCSYAHAKMUFNWPX-LJAWIZQSSA-N
MW374.40 g/mol
LogP2.86
Rot. Bonds3

About 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile

2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile (PubChem CID 146889192) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile
PubChem CID146889192
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile
SMILES[H]/N=C1/C(=C2Cc3cccc(C#N)c3N2)C(=O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H18N4O3/c1-27-15-7-14(8-16(9-15)28-2)25-11-18(26)19(21(25)23)17-6-12-4-3-5-13(10-22)20(12)24-17/h3-5,7-9,23-24H,6,11H2,1-2H3/b19-17?,23-21-
InChIKeyCSYAHAKMUFNWPX-LJAWIZQSSA-N
XLogP2.86
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile?
The IUPAC name of 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile (CID 146889192) is 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile is [H]/N=C1/C(=C2Cc3cccc(C#N)c3N2)C(=O)CN1c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile?
The InChIKey is CSYAHAKMUFNWPX-LJAWIZQSSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-15-7-14(8-16(9-15)28-2)25-11-18(26)19(21(25)23)17-6-12-4-3-5-13(10-22)20(12)24-17/h3-5,7-9,23-24H,6,11H2,1-2H3/b19-17?,23-21-.
What are the key properties of 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile?
2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile has a molecular weight of 374.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-1,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 146889192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).