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

C31H33N5O5 — CID 22012990

IUPAC2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C#N)cc2)c2ccccc21)OCC
InChIInChI=1S/C31H33N5O5/c1-4-40-28(41-5-2)20-36-26-9-7-6-8-25(26)31(29(36)38,18-27(37)33-23-14-10-21(3)11-15-23)35-30(39)34-24-16-12-22(19-32)13-17-24/h6-17,28H,4-5,18,20H2,1-3H3,(H,33,37)(H2,34,35,39)
InChIKeyXWHJQRMLZVMXAH-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.66
Rot. Bonds11

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

2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 22012990) 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]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID22012990
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C#N)cc2)c2ccccc21)OCC
InChIInChI=1S/C31H33N5O5/c1-4-40-28(41-5-2)20-36-26-9-7-6-8-25(26)31(29(36)38,18-27(37)33-23-14-10-21(3)11-15-23)35-30(39)34-24-16-12-22(19-32)13-17-24/h6-17,28H,4-5,18,20H2,1-3H3,(H,33,37)(H2,34,35,39)
InChIKeyXWHJQRMLZVMXAH-UHFFFAOYSA-N
XLogP4.66
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (CID 22012990) is 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C#N)cc2)c2ccccc21)OCC.
What is the InChIKey of 2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is XWHJQRMLZVMXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-4-40-28(41-5-2)20-36-26-9-7-6-8-25(26)31(29(36)38,18-27(37)33-23-14-10-21(3)11-15-23)35-30(39)34-24-16-12-22(19-32)13-17-24/h6-17,28H,4-5,18,20H2,1-3H3,(H,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]-N-(4-methylphenyl)acetamide?
2-[3-[(4-cyanophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 555.64 g/mol, XLogP of 4.66, 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]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 22012990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).