4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one

C31H33N3O5 — CID 146850638

About 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one

4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one (PubChem CID 146850638) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one.

Molecular Properties

• Compound Name: 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one
• PubChem CID: 146850638
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one
• SMILES: COc1cc(C/N=C2/C(=C3Cc4ccccc4N3)C(=O)C(C)(C)N2c2cc(OC)cc(OC)c2)cc(OC)c1
• InChI: InChI=1S/C31H33N3O5/c1-31(2)29(35)28(27-13-20-9-7-8-10-26(20)33-27)30(32-18-19-11-22(36-3)16-23(12-19)37-4)34(31)21-14-24(38-5)17-25(15-21)39-6/h7-12,14-17,33H,13,18H2,1-6H3/b28-27?,32-30-
• InChIKey: NGRLLJOMTBVGHF-MQMGMSGBSA-N
• XLogP: 5.41
• TPSA: 81.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one?

The IUPAC name of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one (CID 146850638) is 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one.

What is the SMILES notation for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one?

The canonical SMILES for 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one is COc1cc(C/N=C2/C(=C3Cc4ccccc4N3)C(=O)C(C)(C)N2c2cc(OC)cc(OC)c2)cc(OC)c1.

What is the InChIKey of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one?

The InChIKey is NGRLLJOMTBVGHF-MQMGMSGBSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-31(2)29(35)28(27-13-20-9-7-8-10-26(20)33-27)30(32-18-19-11-22(36-3)16-23(12-19)37-4)34(31)21-14-24(38-5)17-25(15-21)39-6/h7-12,14-17,33H,13,18H2,1-6H3/b28-27?,32-30-.

What are the key properties of 4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one?

4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one has a molecular weight of 527.62 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 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)-5-[(3,5-dimethoxyphenyl)methylimino]-2,2-dimethylpyrrolidin-3-one is sourced from PubChem (CID 146850638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).