tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate

C20H19BrN2O3 — CID 164672470

IUPACtert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate
SMILESCC(C)(C)OC(=O)/N=C1/C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrN2O3/c1-20(2,3)26-19(25)22-17-15-10-9-14(21)11-16(15)23(18(17)24)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/b22-17+
InChIKeyXSRPXNBVYXKUBN-OQKWZONESA-N
MW415.29 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate

tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate (PubChem CID 164672470) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate
PubChem CID164672470
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Nametert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate
SMILESCC(C)(C)OC(=O)/N=C1/C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrN2O3/c1-20(2,3)26-19(25)22-17-15-10-9-14(21)11-16(15)23(18(17)24)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/b22-17+
InChIKeyXSRPXNBVYXKUBN-OQKWZONESA-N
XLogP4.72
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromophenyl)imino]-1-methyl-1,3-dihydro-2H-indol-2-one
CID 1239897
N-(4-{[(3E)-6-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]amino}phenyl)-N-methylacetamide
CID 135479646
6-bromo-3-[6-bromo-1-(2-ethylhexyl)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]-1-(2-ethylhexyl)-1,3-dihydro-2H-indol-2-one
CID 59584034
1-Benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one
CID 71495052
6,6'-Dibromo-1,1'-bis(2-exylhexyl)isoindigo
CID 86280106
tert-butyl (NZ)-N-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)carbamate
CID 135071960
tert-butyl 6-bromo-3-fluoro-2-oxo-3H-indole-1-carboxylate
CID 135072628
tert-butyl (NE)-N-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)carbamate
CID 164672808
tert-butyl (NZ)-N-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)carbamate
CID 164673142
1-Benzyl-5-bromo-3-(2,2,2-trifluoroethylimino)indol-2-one
CID 164679569
1-Benzyl-6-bromo-3-(2,2,2-trifluoroethylimino)indol-2-one
CID 164679570
3-[(3-bromophenyl)imino]-1-methyl-1,3-dihydro-2H-indol-2-one
CID 2435942

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate?
The IUPAC name of tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate (CID 164672470) is tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate.
What is the SMILES notation for tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate?
The canonical SMILES for tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate is CC(C)(C)OC(=O)/N=C1/C(=O)N(Cc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate?
The InChIKey is XSRPXNBVYXKUBN-OQKWZONESA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-20(2,3)26-19(25)22-17-15-10-9-14(21)11-16(15)23(18(17)24)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/b22-17+.
What are the key properties of tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate?
tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate has a molecular weight of 415.29 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-(1-benzyl-6-bromo-2-oxoindol-3-ylidene)carbamate is sourced from PubChem (CID 164672470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).