tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate

C22H26N2O4 — CID 89464407

IUPACtert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CC(=O)NOCc3ccccc3)ccc21
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-18-13-17(9-10-19(18)24)14-20(25)23-27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyJSHIABFJJRLKTA-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 89464407) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID89464407
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CC(=O)NOCc3ccccc3)ccc21
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-18-13-17(9-10-19(18)24)14-20(25)23-27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyJSHIABFJJRLKTA-UHFFFAOYSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 86723941
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
CID 66891736
benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 113354040
tert-butyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2,3-dihydroindole-1-carboxylate
CID 113354038
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 58020518

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate (CID 89464407) is tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(CC(=O)NOCc3ccccc3)ccc21.
What is the InChIKey of tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is JSHIABFJJRLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-18-13-17(9-10-19(18)24)14-20(25)23-27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 89464407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).