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

C24H25N3O4 — CID 146854080

IUPAC2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C)(C(C)=O)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H25N3O4/c1-14(28)24(2)22(29)21(20-10-15-8-6-7-9-19(15)26-20)23(25-3)27(24)16-11-17(30-4)13-18(12-16)31-5/h6-9,11-13,26H,10H2,1-5H3/b21-20?,25-23-
InChIKeyFHVIXMZUTQQONQ-DWKOIXMNSA-N
MW419.48 g/mol
LogP3.39
Rot. Bonds4

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

2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one (PubChem CID 146854080) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one.

Molecular Properties

Compound Name2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
PubChem CID146854080
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(C)(C(C)=O)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C24H25N3O4/c1-14(28)24(2)22(29)21(20-10-15-8-6-7-9-19(15)26-20)23(25-3)27(24)16-11-17(30-4)13-18(12-16)31-5/h6-9,11-13,26H,10H2,1-5H3/b21-20?,25-23-
InChIKeyFHVIXMZUTQQONQ-DWKOIXMNSA-N
XLogP3.39
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The IUPAC name of 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one (CID 146854080) is 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one.
What is the SMILES notation for 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The canonical SMILES for 2-acetyl-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)(C(C)=O)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
The InChIKey is FHVIXMZUTQQONQ-DWKOIXMNSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-14(28)24(2)22(29)21(20-10-15-8-6-7-9-19(15)26-20)23(25-3)27(24)16-11-17(30-4)13-18(12-16)31-5/h6-9,11-13,26H,10H2,1-5H3/b21-20?,25-23-.
What are the key properties of 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one?
2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one has a molecular weight of 419.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one is sourced from PubChem (CID 146854080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).