tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate

C15H19NO3 — CID 177465055

IUPACtert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate
SMILESCc1ccc2c(c1)[C@](C)(C(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C15H19NO3/c1-9-6-7-11-10(8-9)15(5,12(17)16-11)13(18)19-14(2,3)4/h6-8H,1-5H3,(H,16,17)/t15-/m0/s1
InChIKeyHOTPHPUKKRLJSN-HNNXBMFYSA-N
MW261.32 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate

tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate (PubChem CID 177465055) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate
PubChem CID177465055
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate
SMILESCc1ccc2c(c1)[C@](C)(C(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C15H19NO3/c1-9-6-7-11-10(8-9)15(5,12(17)16-11)13(18)19-14(2,3)4/h6-8H,1-5H3,(H,16,17)/t15-/m0/s1
InChIKeyHOTPHPUKKRLJSN-HNNXBMFYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.55
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

tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 122220537
tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
CID 102529673
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 70394280
5-methyl-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarbonitrile
CID 163838439
4',4'-difluoro-5-methylspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 106702132
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 102475842
5,5,5'-trimethylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
CID 91448943
(3S)-3-amino-3-methyl-5-(4-methylphenyl)-1H-indol-2-one
CID 125448878
(3S)-1',1'-dichloro-5-methylspiro[1H-indole-3,2'-cyclopropane]-2-one
CID 175639660
tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
CID 162722750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate (CID 177465055) is tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate is Cc1ccc2c(c1)[C@](C)(C(=O)OC(C)(C)C)C(=O)N2.
What is the InChIKey of tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate?
The InChIKey is HOTPHPUKKRLJSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-6-7-11-10(8-9)15(5,12(17)16-11)13(18)19-14(2,3)4/h6-8H,1-5H3,(H,16,17)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate?
tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 177465055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).