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

C32H38N4O5 — CID 70146399

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

2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 70146399) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 70146399
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(C)c(C)c2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
• InChI: InChI=1S/C32H38N4O5/c1-6-40-29(41-7-2)20-36-27-11-9-8-10-26(27)32(30(36)38,35-31(39)34-24-15-12-21(3)13-16-24)19-28(37)33-25-17-14-22(4)23(5)18-25/h8-18,29H,6-7,19-20H2,1-5H3,(H,33,37)(H2,34,35,39)/t32-/m0/s1
• InChIKey: DKBDTOQXRQOITP-YTTGMZPUSA-N
• XLogP: 5.40
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 70146399) is 2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide is CCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(C)c(C)c2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC.

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

The InChIKey is DKBDTOQXRQOITP-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-6-40-29(41-7-2)20-36-27-11-9-8-10-26(27)32(30(36)38,35-31(39)34-24-15-12-21(3)13-16-24)19-28(37)33-25-17-14-22(4)23(5)18-25/h8-18,29H,6-7,19-20H2,1-5H3,(H,33,37)(H2,34,35,39)/t32-/m0/s1.

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

2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 558.68 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 70146399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).