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

C24H27N3O4 — CID 157435962

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

(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one (PubChem CID 157435962) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one.

Molecular Properties

• Compound Name: (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
• PubChem CID: 157435962
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one
• SMILES: C/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(COC)N1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C24H27N3O4/c1-24(14-29-3)22(28)21(20-10-15-8-6-7-9-19(15)26-20)23(25-2)27(24)16-11-17(30-4)13-18(12-16)31-5/h6-9,11-13,26H,10,14H2,1-5H3/b21-20?,25-23-/t24-/m0/s1
• InChIKey: XOLURZRSJBXFJX-RLKCBEKYSA-N
• XLogP: 3.45
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?

The IUPAC name of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one (CID 157435962) is (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one.

What is the SMILES notation for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?

The canonical SMILES for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one is C/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@](C)(COC)N1c1cc(OC)cc(OC)c1.

What is the InChIKey of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?

The InChIKey is XOLURZRSJBXFJX-RLKCBEKYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(14-29-3)22(28)21(20-10-15-8-6-7-9-19(15)26-20)23(25-2)27(24)16-11-17(30-4)13-18(12-16)31-5/h6-9,11-13,26H,10,14H2,1-5H3/b21-20?,25-23-/t24-/m0/s1.

What are the key properties of (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one?

(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one has a molecular weight of 421.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)-2-methyl-5-methyliminopyrrolidin-3-one is sourced from PubChem (CID 157435962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).