tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate

C14H17NO3 — CID 122220537

IUPACtert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C14H17NO3/c1-13(2,3)18-12(17)14(4)9-7-5-6-8-10(9)15-11(14)16/h5-8H,1-4H3,(H,15,16)
InChIKeyXCOPYJOGSADATC-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate

tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate (PubChem CID 122220537) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
PubChem CID122220537
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C14H17NO3/c1-13(2,3)18-12(17)14(4)9-7-5-6-8-10(9)15-11(14)16/h5-8H,1-4H3,(H,15,16)
InChIKeyXCOPYJOGSADATC-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate
CID 177465055
phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 102475842
(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 123634212
tert-butyl (2'R,3S)-2-oxo-2'-phenylspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 71494321
1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423
tert-butyl 2-oxospiro[1H-indole-3,3'-2,6-dihydropyridine]-1'-carboxylate;ethane
CID 91371227
1-(9-methyl-10H-acridin-9-yl)ethanone
CID 162143762
tert-butyl N-[2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)ethyl]carbamate
CID 168996714
tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate
CID 118958382
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
3,3-dimethoxy-1H-indol-2-one;ethane
CID 54484011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate (CID 122220537) is tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate is CC(C)(C)OC(=O)C1(C)C(=O)Nc2ccccc21.
What is the InChIKey of tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate?
The InChIKey is XCOPYJOGSADATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-13(2,3)18-12(17)14(4)9-7-5-6-8-10(9)15-11(14)16/h5-8H,1-4H3,(H,15,16).
What are the key properties of tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate?
tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 122220537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).