tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate

C22H23BrN2O4 — CID 132531168

IUPACtert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
SMILESCC(=O)c1cccc(C2(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(Br)cc32)c1
InChIInChI=1S/C22H23BrN2O4/c1-13(26)14-7-6-8-15(11-14)22(24-20(28)29-21(2,3)4)17-12-16(23)9-10-18(17)25(5)19(22)27/h6-12H,1-5H3,(H,24,28)
InChIKeyZOGBJTDMVNSDDI-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate

tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate (PubChem CID 132531168) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
PubChem CID132531168
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Nametert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
SMILESCC(=O)c1cccc(C2(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(Br)cc32)c1
InChIInChI=1S/C22H23BrN2O4/c1-13(26)14-7-6-8-15(11-14)22(24-20(28)29-21(2,3)4)17-12-16(23)9-10-18(17)25(5)19(22)27/h6-12H,1-5H3,(H,24,28)
InChIKeyZOGBJTDMVNSDDI-UHFFFAOYSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
CID 102451334
tert-butyl N-[1,5-dimethyl-3-(2-methylphenyl)-2-oxoindol-3-yl]carbamate
CID 134849816
tert-butyl N-[(3S)-3-(1-acetyl-3-oxo-2H-indol-2-yl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
CID 134850609
tert-butyl N-[(3S)-5-methoxy-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
CID 102451331
(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
CID 135032610
tert-butyl N-[(3S)-1-methyl-3-(1-methylindol-3-yl)-2-oxo-5-(trifluoromethoxy)indol-3-yl]carbamate
CID 102451333
methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
CID 56958646
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-[(3R)-1,5-dimethyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 102127850
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate (CID 132531168) is tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate is CC(=O)c1cccc(C2(NC(=O)OC(C)(C)C)C(=O)N(C)c3ccc(Br)cc32)c1.
What is the InChIKey of tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate?
The InChIKey is ZOGBJTDMVNSDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-13(26)14-7-6-8-15(11-14)22(24-20(28)29-21(2,3)4)17-12-16(23)9-10-18(17)25(5)19(22)27/h6-12H,1-5H3,(H,24,28).
What are the key properties of tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate?
tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate has a molecular weight of 459.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 132531168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).