2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate

C26H32BrN3O6 — CID 22012982

IUPAC2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCCOC(CN1C(=O)C(CC(=O)OCCBr)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C26H32BrN3O6/c1-4-34-23(35-5-2)17-30-21-9-7-6-8-20(21)26(24(30)32,16-22(31)36-15-14-27)29-25(33)28-19-12-10-18(3)11-13-19/h6-13,23H,4-5,14-17H2,1-3H3,(H2,28,29,33)
InChIKeyCWLVKHPBEVEXNU-UHFFFAOYSA-N
MW562.46 g/mol
LogP4.09
Rot. Bonds12

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

2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (PubChem CID 22012982) has the molecular formula C26H32BrN3O6 and a molecular weight of 562.46 g/mol. Its IUPAC name is 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.

Molecular Properties

Compound Name2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
PubChem CID22012982
Molecular FormulaC26H32BrN3O6
Molecular Weight562.46 g/mol
Exact Mass561.15
IUPAC Name2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCCOC(CN1C(=O)C(CC(=O)OCCBr)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C26H32BrN3O6/c1-4-34-23(35-5-2)17-30-21-9-7-6-8-20(21)26(24(30)32,16-22(31)36-15-14-27)29-25(33)28-19-12-10-18(3)11-13-19/h6-13,23H,4-5,14-17H2,1-3H3,(H2,28,29,33)
InChIKeyCWLVKHPBEVEXNU-UHFFFAOYSA-N
XLogP4.09
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The IUPAC name of 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (CID 22012982) is 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.
What is the SMILES notation for 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The canonical SMILES for 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is CCOC(CN1C(=O)C(CC(=O)OCCBr)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC.
What is the InChIKey of 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The InChIKey is CWLVKHPBEVEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O6/c1-4-34-23(35-5-2)17-30-21-9-7-6-8-20(21)26(24(30)32,16-22(31)36-15-14-27)29-25(33)28-19-12-10-18(3)11-13-19/h6-13,23H,4-5,14-17H2,1-3H3,(H2,28,29,33).
What are the key properties of 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate has a molecular weight of 562.46 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 22012982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).