4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C30H32N2O4 — CID 59964430

IUPAC4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC1=C([O-])C(=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)C1=O)N2C
InChIInChI=1S/C30H32N2O4/c1-29(2)21-13-17(35-7)9-11-23(21)31(5)25(29)15-19-27(33)20(28(19)34)16-26-30(3,4)22-14-18(36-8)10-12-24(22)32(26)6/h9-16H,1-8H3
InChIKeyALANFHPUHVVMCI-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.14
Rot. Bonds4

About 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 59964430) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID59964430
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC1=C([O-])C(=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)C1=O)N2C
InChIInChI=1S/C30H32N2O4/c1-29(2)21-13-17(35-7)9-11-23(21)31(5)25(29)15-19-27(33)20(28(19)34)16-26-30(3,4)22-14-18(36-8)10-12-24(22)32(26)6/h9-16H,1-8H3
InChIKeyALANFHPUHVVMCI-UHFFFAOYSA-N
XLogP4.14
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
CID 11757565
(4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate
CID 137029851
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140609787
(2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole
CID 122534571
[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
CID 59104671
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
2-[(E)-[2-methoxy-3-[(Z)-(5,5,7,11,11,15,17,17-octamethyl-16-methylidene-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaen-6-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 173496247
1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate
CID 158207708
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide
CID 10350276
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
CID 10259510
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 59964430) is 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is COc1ccc2c(c1)C(C)(C)C(=CC1=C([O-])C(=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)C1=O)N2C.
What is the InChIKey of 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is ALANFHPUHVVMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-29(2)21-13-17(35-7)9-11-23(21)31(5)25(29)15-19-27(33)20(28(19)34)16-26-30(3,4)22-14-18(36-8)10-12-24(22)32(26)6/h9-16H,1-8H3.
What are the key properties of 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 484.60 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(5-methoxy-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59964430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).