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

C31H33N5O5 — CID 70147542

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

2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide (PubChem CID 70147542) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide
• PubChem CID: 70147542
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide
• SMILES: CCOC(CN1C(=O)C(NC(=O)Nc2ccc(C#N)cc2)(C(C(N)=O)c2ccc(C)cc2)c2ccccc21)OCC
• InChI: InChI=1S/C31H33N5O5/c1-4-40-26(41-5-2)19-36-25-9-7-6-8-24(25)31(29(36)38,27(28(33)37)22-14-10-20(3)11-15-22)35-30(39)34-23-16-12-21(18-32)13-17-23/h6-17,26-27H,4-5,19H2,1-3H3,(H2,33,37)(H2,34,35,39)
• InChIKey: DWNNHMZRJSCEPR-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 146.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide (CID 70147542) is 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide is CCOC(CN1C(=O)C(NC(=O)Nc2ccc(C#N)cc2)(C(C(N)=O)c2ccc(C)cc2)c2ccccc21)OCC.

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

The InChIKey is DWNNHMZRJSCEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-4-40-26(41-5-2)19-36-25-9-7-6-8-24(25)31(29(36)38,27(28(33)37)22-14-10-20(3)11-15-22)35-30(39)34-23-16-12-21(18-32)13-17-23/h6-17,26-27H,4-5,19H2,1-3H3,(H2,33,37)(H2,34,35,39).

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

2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide has a molecular weight of 555.64 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 70147542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).