benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate

C32H30N2O5 — CID 122363442

IUPACbenzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
SMILESCC(C)(OO[C@@]1(NC(=O)OCc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C32H30N2O5/c1-31(2,26-18-10-5-11-19-26)38-39-32(33-30(36)37-23-25-16-8-4-9-17-25)27-20-12-13-21-28(27)34(29(32)35)22-24-14-6-3-7-15-24/h3-21H,22-23H2,1-2H3,(H,33,36)/t32-/m1/s1
InChIKeyLWFSZDWJYVDGSF-JGCGQSQUSA-N
MW522.60 g/mol
LogP6.20
Rot. Bonds9

About benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate

benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate (PubChem CID 122363442) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
PubChem CID122363442
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Namebenzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
SMILESCC(C)(OO[C@@]1(NC(=O)OCc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C32H30N2O5/c1-31(2,26-18-10-5-11-19-26)38-39-32(33-30(36)37-23-25-16-8-4-9-17-25)27-20-12-13-21-28(27)34(29(32)35)22-24-14-6-3-7-15-24/h3-21H,22-23H2,1-2H3,(H,33,36)/t32-/m1/s1
InChIKeyLWFSZDWJYVDGSF-JGCGQSQUSA-N
XLogP6.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
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

benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
CID 102359583
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate
CID 59778184
3-benzyl-1-methyl-3-(2-phenylpropan-2-ylperoxy)indol-2-one
CID 154712691
tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
CID 11305928
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
CID 102337382
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate (CID 122363442) is benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate is CC(C)(OO[C@@]1(NC(=O)OCc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate?
The InChIKey is LWFSZDWJYVDGSF-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-31(2,26-18-10-5-11-19-26)38-39-32(33-30(36)37-23-25-16-8-4-9-17-25)27-20-12-13-21-28(27)34(29(32)35)22-24-14-6-3-7-15-24/h3-21H,22-23H2,1-2H3,(H,33,36)/t32-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate?
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate has a molecular weight of 522.60 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate is sourced from PubChem (CID 122363442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).