2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile

C32H28N3O2+ — CID 90797771

IUPAC2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile
SMILESCN1C(=CC2C(=O)C(=C3C(c4ccccc4)=[N+](C)c4ccccc43)C2O)C(C)(C)c2cc(C#N)ccc21
InChIInChI=1S/C32H28N3O2/c1-32(2)23-16-19(18-33)14-15-25(23)34(3)26(32)17-22-30(36)28(31(22)37)27-21-12-8-9-13-24(21)35(4)29(27)20-10-6-5-7-11-20/h5-17,22,30,36H,1-4H3/q+1
InChIKeyCFMCAHPCPXYHBT-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.96
Rot. Bonds2

About 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile

2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile (PubChem CID 90797771) has the molecular formula C32H28N3O2+ and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile
PubChem CID90797771
Molecular FormulaC32H28N3O2+
Molecular Weight486.60 g/mol
Exact Mass486.22
IUPAC Name2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile
SMILESCN1C(=CC2C(=O)C(=C3C(c4ccccc4)=[N+](C)c4ccccc43)C2O)C(C)(C)c2cc(C#N)ccc21
InChIInChI=1S/C32H28N3O2/c1-32(2)23-16-19(18-33)14-15-25(23)34(3)26(32)17-22-30(36)28(31(22)37)27-21-12-8-9-13-24(21)35(4)29(27)20-10-6-5-7-11-20/h5-17,22,30,36H,1-4H3/q+1
InChIKeyCFMCAHPCPXYHBT-UHFFFAOYSA-N
XLogP4.96
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile?
The IUPAC name of 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile (CID 90797771) is 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile.
What is the SMILES notation for 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile?
The canonical SMILES for 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile is CN1C(=CC2C(=O)C(=C3C(c4ccccc4)=[N+](C)c4ccccc43)C2O)C(C)(C)c2cc(C#N)ccc21.
What is the InChIKey of 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile?
The InChIKey is CFMCAHPCPXYHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N3O2/c1-32(2)23-16-19(18-33)14-15-25(23)34(3)26(32)17-22-30(36)28(31(22)37)27-21-12-8-9-13-24(21)35(4)29(27)20-10-6-5-7-11-20/h5-17,22,30,36H,1-4H3/q+1.
What are the key properties of 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile?
2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile has a molecular weight of 486.60 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-4-oxocyclobutyl]methylidene]-1,3,3-trimethylindole-5-carbonitrile is sourced from PubChem (CID 90797771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).