N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide

C29H31ClN4O4 — CID 90944252

About N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 90944252) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 90944252
• Molecular Formula: C29H31ClN4O4
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.20
• IUPAC Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: COc1ccc(/C(=N\c2ccc(N(CCN(C)C)C(C)=O)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1OC
• InChI: InChI=1S/C29H31ClN4O4/c1-18(35)34(15-14-33(2)3)22-10-8-21(9-11-22)31-28(19-6-13-25(37-4)26(16-19)38-5)27-23-12-7-20(30)17-24(23)32-29(27)36/h6-13,16-17,27H,14-15H2,1-5H3,(H,32,36)/b31-28+
• InChIKey: VUUDKUKMRSXHCC-CCFHIKDMSA-N
• XLogP: 5.13
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (CID 90944252) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide.

What is the SMILES notation for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide is COc1ccc(/C(=N\c2ccc(N(CCN(C)C)C(C)=O)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1OC.

What is the InChIKey of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The InChIKey is VUUDKUKMRSXHCC-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-18(35)34(15-14-33(2)3)22-10-8-21(9-11-22)31-28(19-6-13-25(37-4)26(16-19)38-5)27-23-12-7-20(30)17-24(23)32-29(27)36/h6-13,16-17,27H,14-15H2,1-5H3,(H,32,36)/b31-28+.

What are the key properties of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 535.04 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-dimethoxyphenyl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 90944252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).