4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one

C25H25N5O3 — CID 157468347

IUPAC4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCn2ccnc2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H25N5O3/c1-32-18-12-17(13-19(14-18)33-2)30-22(7-9-29-10-8-27-15-29)24(31)23(25(30)26)21-11-16-5-3-4-6-20(16)28-21/h3-6,8,10,12-15,22,26,28H,7,9,11H2,1-2H3/b23-21?,26-25-
InChIKeyUCIAZNHQRJDMMR-UFMKNIBESA-N
MW443.51 g/mol
LogP3.65
Rot. Bonds6

About 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one

4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one (PubChem CID 157468347) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one.

Molecular Properties

Compound Name4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one
PubChem CID157468347
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCn2ccnc2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H25N5O3/c1-32-18-12-17(13-19(14-18)33-2)30-22(7-9-29-10-8-27-15-29)24(31)23(25(30)26)21-11-16-5-3-4-6-20(16)28-21/h3-6,8,10,12-15,22,26,28H,7,9,11H2,1-2H3/b23-21?,26-25-
InChIKeyUCIAZNHQRJDMMR-UFMKNIBESA-N
XLogP3.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one?
The IUPAC name of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one (CID 157468347) is 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one.
What is the SMILES notation for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one?
The canonical SMILES for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one is [H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCn2ccnc2)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one?
The InChIKey is UCIAZNHQRJDMMR-UFMKNIBESA-N. The full InChI is InChI=1S/C25H25N5O3/c1-32-18-12-17(13-19(14-18)33-2)30-22(7-9-29-10-8-27-15-29)24(31)23(25(30)26)21-11-16-5-3-4-6-20(16)28-21/h3-6,8,10,12-15,22,26,28H,7,9,11H2,1-2H3/b23-21?,26-25-.
What are the key properties of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one?
4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one has a molecular weight of 443.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(2-imidazol-1-ylethyl)-5-iminopyrrolidin-3-one is sourced from PubChem (CID 157468347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).