4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate

C26H22NO3- — CID 132522449

IUPAC4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate
SMILESCC1(C)/C(=C\C=C2C=CC(=O)C=C2)N(Cc2ccc(C(=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C26H23NO3/c1-26(2)22-5-3-4-6-23(22)27(17-19-7-12-20(13-8-19)25(29)30)24(26)16-11-18-9-14-21(28)15-10-18/h3-16H,17H2,1-2H3,(H,29,30)/p-1/b24-16+
InChIKeyPJJSGEJAMAPZOF-LFVJCYFKSA-M
MW396.47 g/mol
LogP3.85
Rot. Bonds4

About 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate

4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate (PubChem CID 132522449) has the molecular formula C26H22NO3- and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate
PubChem CID132522449
Molecular FormulaC26H22NO3-
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC Name4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate
SMILESCC1(C)/C(=C\C=C2C=CC(=O)C=C2)N(Cc2ccc(C(=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C26H23NO3/c1-26(2)22-5-3-4-6-23(22)27(17-19-7-12-20(13-8-19)25(29)30)24(26)16-11-18-9-14-21(28)15-10-18/h3-16H,17H2,1-2H3,(H,29,30)/p-1/b24-16+
InChIKeyPJJSGEJAMAPZOF-LFVJCYFKSA-M
XLogP3.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide
CID 89370546
3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 89433108
5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione
CID 89068646
(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
CID 89211871
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
CID 59319682
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588490
(3R)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588493
2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
CID 57374959
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate?
The IUPAC name of 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate (CID 132522449) is 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate.
What is the SMILES notation for 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate?
The canonical SMILES for 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate is CC1(C)/C(=C\C=C2C=CC(=O)C=C2)N(Cc2ccc(C(=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate?
The InChIKey is PJJSGEJAMAPZOF-LFVJCYFKSA-M. The full InChI is InChI=1S/C26H23NO3/c1-26(2)22-5-3-4-6-23(22)27(17-19-7-12-20(13-8-19)25(29)30)24(26)16-11-18-9-14-21(28)15-10-18/h3-16H,17H2,1-2H3,(H,29,30)/p-1/b24-16+.
What are the key properties of 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate?
4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 132522449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).