(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C32H29N2O2+ — CID 53252304

IUPAC(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC#CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC#C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C32H28N2O2/c1-7-17-33-25-15-11-9-13-23(25)31(3,4)27(33)19-21-29(35)22(30(21)36)20-28-32(5,6)24-14-10-12-16-26(24)34(28)18-8-2/h1-2,9-16,19-20H,17-18H2,3-6H3/p+1
InChIKeyUXLFLUXLUPISQB-UHFFFAOYSA-O
MW473.60 g/mol
LogP5.33
Rot. Bonds4

About (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 53252304) has the molecular formula C32H29N2O2+ and a molecular weight of 473.60 g/mol. Its IUPAC name is (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID53252304
Molecular FormulaC32H29N2O2+
Molecular Weight473.60 g/mol
Exact Mass473.22
IUPAC Name(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC#CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC#C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C32H28N2O2/c1-7-17-33-25-15-11-9-13-23(25)31(3,4)27(33)19-21-29(35)22(30(21)36)20-28-32(5,6)24-14-10-12-16-26(24)34(28)18-8-2/h1-2,9-16,19-20H,17-18H2,3-6H3/p+1
InChIKeyUXLFLUXLUPISQB-UHFFFAOYSA-O
XLogP5.33
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
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
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465
N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide
CID 177411732
6-[(2Z)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 137169568
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963
(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 91869593
4-[N-(4-carboxyphenyl)-4-[(2E)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]anilino]benzoic acid
CID 139261559
(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
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 53252304) is (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is C#CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC#C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is UXLFLUXLUPISQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28N2O2/c1-7-17-33-25-15-11-9-13-23(25)31(3,4)27(33)19-21-29(35)22(30(21)36)20-28-32(5,6)24-14-10-12-16-26(24)34(28)18-8-2/h1-2,9-16,19-20H,17-18H2,3-6H3/p+1.
What are the key properties of (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 473.60 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 53252304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).