tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate

C22H25NO3 — CID 139259427

IUPACtert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
SMILESCc1cc(C)cc(C2C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)c1
InChIInChI=1S/C22H25NO3/c1-13-7-8-18-17(12-13)19(16-10-14(2)9-15(3)11-16)20(24)23(18)21(25)26-22(4,5)6/h7-12,19H,1-6H3
InChIKeyLPIJTKDYNNXMDY-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.03
Rot. Bonds1

About tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate

tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate (PubChem CID 139259427) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
PubChem CID139259427
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
SMILESCc1cc(C)cc(C2C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)c1
InChIInChI=1S/C22H25NO3/c1-13-7-8-18-17(12-13)19(16-10-14(2)9-15(3)11-16)20(24)23(18)21(25)26-22(4,5)6/h7-12,19H,1-6H3
InChIKeyLPIJTKDYNNXMDY-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-5-fluoro-3-(2-methylphenyl)-2-oxo-3H-indole-1-carboxylate
CID 166807948
tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
CID 164672807
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-amino-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155571856
tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 134940406
tert-butyl 6-methyl-2-oxo-1-propan-2-ylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 59655954
tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate
CID 71739998
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 91825826
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate (CID 139259427) is tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate is Cc1cc(C)cc(C2C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)c1.
What is the InChIKey of tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate?
The InChIKey is LPIJTKDYNNXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-13-7-8-18-17(12-13)19(16-10-14(2)9-15(3)11-16)20(24)23(18)21(25)26-22(4,5)6/h7-12,19H,1-6H3.
What are the key properties of tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate?
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 139259427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).