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

C30H33FN4O5 — CID 22013012

IUPAC2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2cccc(F)c2)c2ccccc21)OCC
InChIInChI=1S/C30H33FN4O5/c1-4-39-27(40-5-2)19-35-25-12-7-6-11-24(25)30(28(35)37,18-26(36)32-22-15-13-20(3)14-16-22)34-29(38)33-23-10-8-9-21(31)17-23/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H2,33,34,38)
InChIKeyVAGGFAXAKFPUMN-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.93
Rot. Bonds11

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

2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 22013012) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID22013012
Molecular FormulaC30H33FN4O5
Molecular Weight548.62 g/mol
Exact Mass548.24
IUPAC Name2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2cccc(F)c2)c2ccccc21)OCC
InChIInChI=1S/C30H33FN4O5/c1-4-39-27(40-5-2)19-35-25-12-7-6-11-24(25)30(28(35)37,18-26(36)32-22-15-13-20(3)14-16-22)34-29(38)33-23-10-8-9-21(31)17-23/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H2,33,34,38)
InChIKeyVAGGFAXAKFPUMN-UHFFFAOYSA-N
XLogP4.93
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (CID 22013012) is 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2cccc(F)c2)c2ccccc21)OCC.
What is the InChIKey of 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is VAGGFAXAKFPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5/c1-4-39-27(40-5-2)19-35-25-12-7-6-11-24(25)30(28(35)37,18-26(36)32-22-15-13-20(3)14-16-22)34-29(38)33-23-10-8-9-21(31)17-23/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H2,33,34,38).
What are the key properties of 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 548.62 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-diethoxyethyl)-3-[(3-fluorophenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 22013012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).