tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate

C20H21BrN2O5 — CID 132821898

IUPACtert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(OO)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H21BrN2O5/c1-19(2,3)27-18(25)22-20(28-26)15-11-14(21)9-10-16(15)23(17(20)24)12-13-7-5-4-6-8-13/h4-11,26H,12H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyBMNSXUDFCSIFCQ-FQEVSTJZSA-N
MW449.30 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate

tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate (PubChem CID 132821898) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
PubChem CID132821898
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Nametert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(OO)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H21BrN2O5/c1-19(2,3)27-18(25)22-20(28-26)15-11-14(21)9-10-16(15)23(17(20)24)12-13-7-5-4-6-8-13/h4-11,26H,12H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyBMNSXUDFCSIFCQ-FQEVSTJZSA-N
XLogP4.16
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
tert-butyl N-[(3R)-1-benzyl-6-bromo-3-[(3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
CID 164679432
tert-butyl N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 59297053
tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
CID 97489697
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate (CID 132821898) is tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(OO)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate?
The InChIKey is BMNSXUDFCSIFCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-19(2,3)27-18(25)22-20(28-26)15-11-14(21)9-10-16(15)23(17(20)24)12-13-7-5-4-6-8-13/h4-11,26H,12H2,1-3H3,(H,22,25)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate?
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate has a molecular weight of 449.30 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 132821898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).