2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one

C24H23N2O2+ — CID 90950679

IUPAC2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one
SMILESCC1=[N+](C)c2ccccc2C1=C1C(=O)C(c2c(C)n(C)c3ccccc23)C1O
InChIInChI=1S/C24H23N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12,21,23,27H,1-4H3/q+1
InChIKeyOOBQVEJHUGPZMA-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.72
Rot. Bonds1

About 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one

2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one (PubChem CID 90950679) has the molecular formula C24H23N2O2+ and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one.

Molecular Properties

Compound Name2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one
PubChem CID90950679
Molecular FormulaC24H23N2O2+
Molecular Weight371.46 g/mol
Exact Mass371.18
IUPAC Name2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one
SMILESCC1=[N+](C)c2ccccc2C1=C1C(=O)C(c2c(C)n(C)c3ccccc23)C1O
InChIInChI=1S/C24H23N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12,21,23,27H,1-4H3/q+1
InChIKeyOOBQVEJHUGPZMA-UHFFFAOYSA-N
XLogP3.72
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one 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

4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 72747161
(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane
CID 142180945
3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one
CID 4304325
(1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol
CID 102058607
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
ethane;3-hydroxy-1,2-dimethylquinolin-4-one
CID 91289410
6-(1,2-dimethylindol-3-yl)-5-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
CID 88749596
(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
CID 162562756
N-(1,2-dimethylindol-3-yl)-1-methylindazol-1-ium-3-imine
CID 59768777

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one?
The IUPAC name of 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one (CID 90950679) is 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one.
What is the SMILES notation for 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one?
The canonical SMILES for 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one is CC1=[N+](C)c2ccccc2C1=C1C(=O)C(c2c(C)n(C)c3ccccc23)C1O.
What is the InChIKey of 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one?
The InChIKey is OOBQVEJHUGPZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12,21,23,27H,1-4H3/q+1.
What are the key properties of 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one?
2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one has a molecular weight of 371.46 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one is sourced from PubChem (CID 90950679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).