tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate

C15H16ClN3O3 — CID 102430954

IUPACtert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
SMILESCN1C(=O)C(C#N)(NC(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C15H16ClN3O3/c1-14(2,3)22-13(21)18-15(8-17)10-7-9(16)5-6-11(10)19(4)12(15)20/h5-7H,1-4H3,(H,18,21)
InChIKeyQCBWVPPZXAALIE-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate

tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate (PubChem CID 102430954) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
PubChem CID102430954
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nametert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
SMILESCN1C(=O)C(C#N)(NC(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C15H16ClN3O3/c1-14(2,3)22-13(21)18-15(8-17)10-7-9(16)5-6-11(10)19(4)12(15)20/h5-7H,1-4H3,(H,18,21)
InChIKeyQCBWVPPZXAALIE-UHFFFAOYSA-N
XLogP2.56
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[1,5-dimethyl-3-(2-methylphenyl)-2-oxoindol-3-yl]carbamate
CID 134849816
5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
CID 132599834
tert-butyl N-[(3R)-1,5-dimethyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 102127850
tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932288
tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
CID 132531168
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360
tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113
tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
CID 102451334
tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate
CID 140573042

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate (CID 102430954) is tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate is CN1C(=O)C(C#N)(NC(=O)OC(C)(C)C)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate?
The InChIKey is QCBWVPPZXAALIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-14(2,3)22-13(21)18-15(8-17)10-7-9(16)5-6-11(10)19(4)12(15)20/h5-7H,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate?
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate has a molecular weight of 321.76 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate is sourced from PubChem (CID 102430954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).