2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide

C31H37N5O5 — CID 22013040

About 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide

2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide (PubChem CID 22013040) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide
• PubChem CID: 22013040
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide
• SMILES: CCOC(CN1C(=O)C(CC(=O)Nc2ccc(NC)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
• InChI: InChI=1S/C31H37N5O5/c1-5-40-28(41-6-2)20-36-26-10-8-7-9-25(26)31(29(36)38,35-30(39)34-24-13-11-21(3)12-14-24)19-27(37)33-23-17-15-22(32-4)16-18-23/h7-18,28,32H,5-6,19-20H2,1-4H3,(H,33,37)(H2,34,35,39)
• InChIKey: CFLPPZIXQJGBCF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide?

The IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide (CID 22013040) is 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide.

What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide?

The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide is CCOC(CN1C(=O)C(CC(=O)Nc2ccc(NC)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC.

What is the InChIKey of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide?

The InChIKey is CFLPPZIXQJGBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-5-40-28(41-6-2)20-36-26-10-8-7-9-25(26)31(29(36)38,35-30(39)34-24-13-11-21(3)12-14-24)19-27(37)33-23-17-15-22(32-4)16-18-23/h7-18,28,32H,5-6,19-20H2,1-4H3,(H,33,37)(H2,34,35,39).

What are the key properties of 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide?

2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide has a molecular weight of 559.67 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide is sourced from PubChem (CID 22013040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).