2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid

C32H36N4O7 — CID 70145363

About 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid

2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid (PubChem CID 70145363) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid
• PubChem CID: 70145363
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid
• SMILES: CCOC(CN1C(=O)C(NC(=O)Nc2ccc(C)cc2)(C(C(N)=O)c2ccc(CC(=O)O)cc2)c2ccccc21)OCC
• InChI: InChI=1S/C32H36N4O7/c1-4-42-27(43-5-2)19-36-25-9-7-6-8-24(25)32(30(36)40,35-31(41)34-23-16-10-20(3)11-17-23)28(29(33)39)22-14-12-21(13-15-22)18-26(37)38/h6-17,27-28H,4-5,18-19H2,1-3H3,(H2,33,39)(H,37,38)(H2,34,35,41)
• InChIKey: LJKSYOOLCLZRGZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	3.65
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-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid (CID 70145363) is 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid is CCOC(CN1C(=O)C(NC(=O)Nc2ccc(C)cc2)(C(C(N)=O)c2ccc(CC(=O)O)cc2)c2ccccc21)OCC.

What is the InChIKey of 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid?

The InChIKey is LJKSYOOLCLZRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O7/c1-4-42-27(43-5-2)19-36-25-9-7-6-8-24(25)32(30(36)40,35-31(41)34-23-16-10-20(3)11-17-23)28(29(33)39)22-14-12-21(13-15-22)18-26(37)38/h6-17,27-28H,4-5,18-19H2,1-3H3,(H2,33,39)(H,37,38)(H2,34,35,41).

What are the key properties of 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid?

2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid has a molecular weight of 588.66 g/mol, XLogP of 3.65, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-1-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-2-oxoethyl]phenyl]acetic acid is sourced from PubChem (CID 70145363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).