2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide

C28H27ClN4O4 — CID 43819630

About 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 43819630) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide
• PubChem CID: 43819630
• Molecular Formula: C28H27ClN4O4
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide
• SMILES: CC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21
• InChI: InChI=1S/C28H27ClN4O4/c1-18(27(36)30-21-12-14-22(15-13-21)31(2)3)32(16-19-8-10-20(29)11-9-19)25(34)17-33-24-7-5-4-6-23(24)26(35)28(33)37/h4-15,18H,16-17H2,1-3H3,(H,30,36)
• InChIKey: ZNLPJOTVQFTNKD-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide (CID 43819630) is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide is CC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide?

The InChIKey is ZNLPJOTVQFTNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-18(27(36)30-21-12-14-22(15-13-21)31(2)3)32(16-19-8-10-20(29)11-9-19)25(34)17-33-24-7-5-4-6-23(24)26(35)28(33)37/h4-15,18H,16-17H2,1-3H3,(H,30,36).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide?

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 519.00 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 43819630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).