(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one

C29H25N2O2+ — CID 136618906

IUPAC(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one
SMILESCn1cc(C2=C(O)/C(=C\C3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2=O)c2ccccc21
InChIInChI=1S/C29H24N2O2/c1-29(2)24(31(4)23-14-13-17-9-5-6-10-18(17)26(23)29)15-20-27(32)25(28(20)33)21-16-30(3)22-12-8-7-11-19(21)22/h5-16H,1-4H3/p+1
InChIKeyDLCMGRFKBRWWHH-UHFFFAOYSA-O
MW433.53 g/mol
LogP5.82
Rot. Bonds2

About (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one

(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 136618906) has the molecular formula C29H25N2O2+ and a molecular weight of 433.53 g/mol. Its IUPAC name is (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one
PubChem CID136618906
Molecular FormulaC29H25N2O2+
Molecular Weight433.53 g/mol
Exact Mass433.19
IUPAC Name(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one
SMILESCn1cc(C2=C(O)/C(=C\C3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2=O)c2ccccc21
InChIInChI=1S/C29H24N2O2/c1-29(2)24(31(4)23-14-13-17-9-5-6-10-18(17)26(23)29)15-20-27(32)25(28(20)33)21-16-30(3)22-12-8-7-11-19(21)22/h5-16H,1-4H3/p+1
InChIKeyDLCMGRFKBRWWHH-UHFFFAOYSA-O
XLogP5.82
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-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

3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one
CID 72652334
4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 72652274
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 137328365
(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652318
3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one
CID 91394969
3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 72652288
2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate
CID 158348704
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 118403597
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310

Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one (CID 136618906) is (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one is Cn1cc(C2=C(O)/C(=C\C3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2=O)c2ccccc21.
What is the InChIKey of (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one?
The InChIKey is DLCMGRFKBRWWHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24N2O2/c1-29(2)24(31(4)23-14-13-17-9-5-6-10-18(17)26(23)29)15-20-27(32)25(28(20)33)21-16-30(3)22-12-8-7-11-19(21)22/h5-16H,1-4H3/p+1.
What are the key properties of (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one?
(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 433.53 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 136618906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).