tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate

C27H25NO6 — CID 102129830

IUPACtert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate
SMILESCOc1cccc(CC2(C3=CC(=O)C=CC3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1
InChIInChI=1S/C27H25NO6/c1-26(2,3)34-25(32)28-22-11-6-5-10-20(22)27(24(28)31,21-15-18(29)12-13-23(21)30)16-17-8-7-9-19(14-17)33-4/h5-15H,16H2,1-4H3
InChIKeyPXVPUXFOLIHAOK-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate

tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate (PubChem CID 102129830) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate
PubChem CID102129830
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Nametert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate
SMILESCOc1cccc(CC2(C3=CC(=O)C=CC3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1
InChIInChI=1S/C27H25NO6/c1-26(2,3)34-25(32)28-22-11-6-5-10-20(22)27(24(28)31,21-15-18(29)12-13-23(21)30)16-17-8-7-9-19(14-17)33-4/h5-15H,16H2,1-4H3
InChIKeyPXVPUXFOLIHAOK-UHFFFAOYSA-N
XLogP4.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
CID 166807817
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
CID 102129823
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 3-naphthalen-2-yl-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 101471851
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate (CID 102129830) is tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate is COc1cccc(CC2(C3=CC(=O)C=CC3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1.
What is the InChIKey of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate?
The InChIKey is PXVPUXFOLIHAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-26(2,3)34-25(32)28-22-11-6-5-10-20(22)27(24(28)31,21-15-18(29)12-13-23(21)30)16-17-8-7-9-19(14-17)33-4/h5-15H,16H2,1-4H3.
What are the key properties of tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate?
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 102129830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).