4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one

C22H23N3O3 — CID 146756415

IUPAC4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H23N3O3/c1-13-21(26)20(19-9-14-7-5-6-8-18(14)24-19)22(23-2)25(13)15-10-16(27-3)12-17(11-15)28-4/h5-8,10-13,24H,9H2,1-4H3/b20-19?,23-22-
InChIKeyOSGFUNXDTGPVLI-CGIMKCJXSA-N
MW377.44 g/mol
LogP3.43
Rot. Bonds3

About 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one

4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one (PubChem CID 146756415) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one.

Molecular Properties

Compound Name4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
PubChem CID146756415
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H23N3O3/c1-13-21(26)20(19-9-14-7-5-6-8-18(14)24-19)22(23-2)25(13)15-10-16(27-3)12-17(11-15)28-4/h5-8,10-13,24H,9H2,1-4H3/b20-19?,23-22-
InChIKeyOSGFUNXDTGPVLI-CGIMKCJXSA-N
XLogP3.43
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The IUPAC name of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one (CID 146756415) is 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one.
What is the SMILES notation for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The canonical SMILES for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one is C/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The InChIKey is OSGFUNXDTGPVLI-CGIMKCJXSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-21(26)20(19-9-14-7-5-6-8-18(14)24-19)22(23-2)25(13)15-10-16(27-3)12-17(11-15)28-4/h5-8,10-13,24H,9H2,1-4H3/b20-19?,23-22-.
What are the key properties of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one has a molecular weight of 377.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one is sourced from PubChem (CID 146756415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).