(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate

C27H23N2O3- — CID 137167238

IUPAC(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2[O-])=Nc2ccccc21
InChIInChI=1S/C27H24N2O3/c1-26(2)17-9-5-7-11-19(17)28-21(26)13-15-23(30)16(25(32)24(15)31)14-22-27(3,4)18-10-6-8-12-20(18)29-22/h5-14,28,30H,1-4H3/p-1/b16-14-,21-13+
InChIKeyLPSNISBSJHTGQS-BAAIDKLTSA-M
MW423.49 g/mol
LogP4.03
Rot. Bonds2

About (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate

(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate (PubChem CID 137167238) has the molecular formula C27H23N2O3- and a molecular weight of 423.49 g/mol. Its IUPAC name is (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate
PubChem CID137167238
Molecular FormulaC27H23N2O3-
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Name(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2[O-])=Nc2ccccc21
InChIInChI=1S/C27H24N2O3/c1-26(2)17-9-5-7-11-19(17)28-21(26)13-15-23(30)16(25(32)24(15)31)14-22-27(3,4)18-10-6-8-12-20(18)29-22/h5-14,28,30H,1-4H3/p-1/b16-14-,21-13+
InChIKeyLPSNISBSJHTGQS-BAAIDKLTSA-M
XLogP4.03
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E,3E)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindole
CID 118988971
(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one
CID 177492950
2-[(1E,3E,5E,7Z)-7-(3,3-dimethyl-1H-indol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindole
CID 101116695
3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 70797729
(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one
CID 89469297
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
CID 74412292
2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4,5-dihydro-1,3-thiazole
CID 58939442
(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-1H-indole
CID 142032346
(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
4-[(E)-2-(3,3-dimethylindol-2-yl)ethenyl]-N,N-diphenylaniline
CID 101369644
1-(3,3-dimethylindol-2-yl)ethanone
CID 2752622
bis(2,3,3-trimethylindole);dihydrobromide
CID 175169971

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
The IUPAC name of (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate (CID 137167238) is (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate is CC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2[O-])=Nc2ccccc21.
What is the InChIKey of (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
The InChIKey is LPSNISBSJHTGQS-BAAIDKLTSA-M. The full InChI is InChI=1S/C27H24N2O3/c1-26(2)17-9-5-7-11-19(17)28-21(26)13-15-23(30)16(25(32)24(15)31)14-22-27(3,4)18-10-6-8-12-20(18)29-22/h5-14,28,30H,1-4H3/p-1/b16-14-,21-13+.
What are the key properties of (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate has a molecular weight of 423.49 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 137167238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).