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

C29H28ClN5O4 — CID 91555306

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

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 91555306) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 91555306
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: CC(=O)N(CCN(C)C)c1ccc(/N=C(\c2ccc3c(c2)oc(=O)n3C)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C29H28ClN5O4/c1-17(36)35(14-13-33(2)3)21-9-7-20(8-10-21)31-27(18-5-12-24-25(15-18)39-29(38)34(24)4)26-22-11-6-19(30)16-23(22)32-28(26)37/h5-12,15-16,26H,13-14H2,1-4H3,(H,32,37)/b31-27+
• InChIKey: XQEFGSJMRLCXSW-TVKQRKNISA-N
• XLogP: 4.56
• TPSA: 100.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (CID 91555306) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)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-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide is CC(=O)N(CCN(C)C)c1ccc(/N=C(\c2ccc3c(c2)oc(=O)n3C)C2C(=O)Nc3cc(Cl)ccc32)cc1.

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

The InChIKey is XQEFGSJMRLCXSW-TVKQRKNISA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-17(36)35(14-13-33(2)3)21-9-7-20(8-10-21)31-27(18-5-12-24-25(15-18)39-29(38)34(24)4)26-22-11-6-19(30)16-23(22)32-28(26)37/h5-12,15-16,26H,13-14H2,1-4H3,(H,32,37)/b31-27+.

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

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 546.03 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 91555306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).