1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea

C28H41N3O5Si — CID 22731798

IUPAC1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
SMILESCCOC(CN1C(=O)C(NC(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c2ccccc21)OCC
InChIInChI=1S/C28H41N3O5Si/c1-8-34-24(35-9-2)18-31-23-13-11-10-12-22(23)25(26(31)32)30-27(33)29-21-16-14-20(15-17-21)19-36-37(6,7)28(3,4)5/h10-17,24-25H,8-9,18-19H2,1-7H3,(H2,29,30,33)
InChIKeyVMGFLKZAUAJGTR-UHFFFAOYSA-N
MW527.74 g/mol
LogP5.82
Rot. Bonds11

About 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea

1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea (PubChem CID 22731798) has the molecular formula C28H41N3O5Si and a molecular weight of 527.74 g/mol. Its IUPAC name is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea.

Molecular Properties

Compound Name1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
PubChem CID22731798
Molecular FormulaC28H41N3O5Si
Molecular Weight527.74 g/mol
Exact Mass527.28
IUPAC Name1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
SMILESCCOC(CN1C(=O)C(NC(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c2ccccc21)OCC
InChIInChI=1S/C28H41N3O5Si/c1-8-34-24(35-9-2)18-31-23-13-11-10-12-22(23)25(26(31)32)30-27(33)29-21-16-14-20(15-17-21)19-36-37(6,7)28(3,4)5/h10-17,24-25H,8-9,18-19H2,1-7H3,(H2,29,30,33)
InChIKeyVMGFLKZAUAJGTR-UHFFFAOYSA-N
XLogP5.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
The IUPAC name of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea (CID 22731798) is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea.
What is the SMILES notation for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
The canonical SMILES for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea is CCOC(CN1C(=O)C(NC(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c2ccccc21)OCC.
What is the InChIKey of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
The InChIKey is VMGFLKZAUAJGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5Si/c1-8-34-24(35-9-2)18-31-23-13-11-10-12-22(23)25(26(31)32)30-27(33)29-21-16-14-20(15-17-21)19-36-37(6,7)28(3,4)5/h10-17,24-25H,8-9,18-19H2,1-7H3,(H2,29,30,33).
What are the key properties of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea?
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea has a molecular weight of 527.74 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea is sourced from PubChem (CID 22731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).