(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one

C45H45N2O4S+ — CID 159436766

IUPAC(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
SMILESC=Cc1ccc(C[N+]2=C(/C=C3/C(=O)C(/C=C4\N(CCO)c5ccc(OC)cc5C4(C)C)=C3S)C(C)(C)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C45H44N2O4S/c1-7-29-13-15-30(16-14-29)27-47-39-20-18-33(51-28-31-11-9-8-10-12-31)24-37(39)45(4,5)41(47)26-35-42(49)34(43(35)52)25-40-44(2,3)36-23-32(50-6)17-19-38(36)46(40)21-22-48/h7-20,23-26,48H,1,21-22,27-28H2,2-6H3/p+1
InChIKeyFXACLLZZLRASPZ-UHFFFAOYSA-O
MW709.93 g/mol
LogP8.86
Rot. Bonds11

About (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one

(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one (PubChem CID 159436766) has the molecular formula C45H45N2O4S+ and a molecular weight of 709.93 g/mol. Its IUPAC name is (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
PubChem CID159436766
Molecular FormulaC45H45N2O4S+
Molecular Weight709.93 g/mol
Exact Mass709.31
IUPAC Name(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
SMILESC=Cc1ccc(C[N+]2=C(/C=C3/C(=O)C(/C=C4\N(CCO)c5ccc(OC)cc5C4(C)C)=C3S)C(C)(C)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C45H44N2O4S/c1-7-29-13-15-30(16-14-29)27-47-39-20-18-33(51-28-31-11-9-8-10-12-31)24-37(39)45(4,5)41(47)26-35-42(49)34(43(35)52)25-40-44(2,3)36-23-32(50-6)17-19-38(36)46(40)21-22-48/h7-20,23-26,48H,1,21-22,27-28H2,2-6H3/p+1
InChIKeyFXACLLZZLRASPZ-UHFFFAOYSA-O
XLogP8.86
TPSA62.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.93
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one
CID 159511428
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
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 90243031
(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
3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide
CID 161341321
[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 174055714
(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
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
2-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(Z)-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 90698015
(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
CID 88859364
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
(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid
CID 177402524

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
The IUPAC name of (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one (CID 159436766) is (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
The canonical SMILES for (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one is C=Cc1ccc(C[N+]2=C(/C=C3/C(=O)C(/C=C4\N(CCO)c5ccc(OC)cc5C4(C)C)=C3S)C(C)(C)c3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
The InChIKey is FXACLLZZLRASPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H44N2O4S/c1-7-29-13-15-30(16-14-29)27-47-39-20-18-33(51-28-31-11-9-8-10-12-31)24-37(39)45(4,5)41(47)26-35-42(49)34(43(35)52)25-40-44(2,3)36-23-32(50-6)17-19-38(36)46(40)21-22-48/h7-20,23-26,48H,1,21-22,27-28H2,2-6H3/p+1.
What are the key properties of (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one has a molecular weight of 709.93 g/mol, XLogP of 8.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one is sourced from PubChem (CID 159436766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).