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

C29H31N2O2+ — CID 72652274

IUPAC4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
SMILESCC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(C)c4ccccc34)=C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C29H30N2O2/c1-18(2)14-15-31-24-13-9-7-11-22(24)29(3,4)25(31)16-20-27(32)26(28(20)33)21-17-30(5)23-12-8-6-10-19(21)23/h6-13,16-18H,14-15H2,1-5H3/p+1
InChIKeySBNOFJQNNBQPLR-UHFFFAOYSA-O
MW439.58 g/mol
LogP6.08
Rot. Bonds5

About 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

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 (PubChem CID 72652274) has the molecular formula C29H31N2O2+ and a molecular weight of 439.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
PubChem CID72652274
Molecular FormulaC29H31N2O2+
Molecular Weight439.58 g/mol
Exact Mass439.24
IUPAC Name4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
SMILESCC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(C)c4ccccc34)=C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C29H30N2O2/c1-18(2)14-15-31-24-13-9-7-11-22(24)29(3,4)25(31)16-20-27(32)26(28(20)33)21-17-30(5)23-12-8-6-10-19(21)23/h6-13,16-18H,14-15H2,1-5H3/p+1
InChIKeySBNOFJQNNBQPLR-UHFFFAOYSA-O
XLogP6.08
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.08
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'}

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Related Compounds

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
(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)-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
(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
CID 140609810
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
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
2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one
CID 90830831
2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652282
(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
(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 177391374
(2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid
CID 91868354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(C)c4ccccc34)=C2O)C(C)(C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is SBNOFJQNNBQPLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O2/c1-18(2)14-15-31-24-13-9-7-11-22(24)29(3,4)25(31)16-20-27(32)26(28(20)33)21-17-30(5)23-12-8-6-10-19(21)23/h6-13,16-18H,14-15H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 439.58 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72652274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).