(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C36H41N2O2+ — CID 53252476

IUPAC(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC=C)c4cc(CC)ccc4C3(C)C)C2=O)C(C)(C)c2ccc(CC)cc21
InChIInChI=1S/C36H40N2O2/c1-9-17-37-29-19-23(11-3)13-15-27(29)35(5,6)31(37)21-25-33(39)26(34(25)40)22-32-36(7,8)28-16-14-24(12-4)20-30(28)38(32)18-10-2/h9-10,13-16,19-22H,1-2,11-12,17-18H2,3-8H3/p+1
InChIKeyLLUIVEHCWDYLNH-UHFFFAOYSA-O
MW533.74 g/mol
LogP7.56
Rot. Bonds8

About (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 53252476) has the molecular formula C36H41N2O2+ and a molecular weight of 533.74 g/mol. Its IUPAC name is (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID53252476
Molecular FormulaC36H41N2O2+
Molecular Weight533.74 g/mol
Exact Mass533.32
IUPAC Name(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC=C)c4cc(CC)ccc4C3(C)C)C2=O)C(C)(C)c2ccc(CC)cc21
InChIInChI=1S/C36H40N2O2/c1-9-17-37-29-19-23(11-3)13-15-27(29)35(5,6)31(37)21-25-33(39)26(34(25)40)22-32-36(7,8)28-16-14-24(12-4)20-30(28)38(32)18-10-2/h9-10,13-16,19-22H,1-2,11-12,17-18H2,3-8H3/p+1
InChIKeyLLUIVEHCWDYLNH-UHFFFAOYSA-O
XLogP7.56
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 53252476) is (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is C=CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC=C)c4cc(CC)ccc4C3(C)C)C2=O)C(C)(C)c2ccc(CC)cc21.
What is the InChIKey of (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is LLUIVEHCWDYLNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H40N2O2/c1-9-17-37-29-19-23(11-3)13-15-27(29)35(5,6)31(37)21-25-33(39)26(34(25)40)22-32-36(7,8)28-16-14-24(12-4)20-30(28)38(32)18-10-2/h9-10,13-16,19-22H,1-2,11-12,17-18H2,3-8H3/p+1.
What are the key properties of (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 533.74 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 53252476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).