tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate

C26H23NO5 — CID 102129823

IUPACtert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
SMILESCc1ccc(C2(C3=CC(=O)C=CC3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C26H23NO5/c1-16-9-11-17(12-10-16)26(20-15-18(28)13-14-22(20)29)19-7-5-6-8-21(19)27(23(26)30)24(31)32-25(2,3)4/h5-15H,1-4H3
InChIKeyWXPNRXYZLAYDJO-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate

tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate (PubChem CID 102129823) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
PubChem CID102129823
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Nametert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
SMILESCc1ccc(C2(C3=CC(=O)C=CC3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C26H23NO5/c1-16-9-11-17(12-10-16)26(20-15-18(28)13-14-22(20)29)19-7-5-6-8-21(19)27(23(26)30)24(31)32-25(2,3)4/h5-15H,1-4H3
InChIKeyWXPNRXYZLAYDJO-UHFFFAOYSA-N
XLogP4.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate
CID 102457507
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate
CID 102129830
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl (3R)-3-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxoindole-1-carboxylate
CID 102262764
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate (CID 102129823) is tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate is Cc1ccc(C2(C3=CC(=O)C=CC3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate?
The InChIKey is WXPNRXYZLAYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-16-9-11-17(12-10-16)26(20-15-18(28)13-14-22(20)29)19-7-5-6-8-21(19)27(23(26)30)24(31)32-25(2,3)4/h5-15H,1-4H3.
What are the key properties of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate?
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 102129823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).