2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid

C39H43N2O7S+ — CID 87444930

IUPAC2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(C)/C(=C\C2=C(O)/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)N(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C39H42N2O7S/c1-6-28(37(44)45)39(5)29-16-10-11-17-30(29)41(20-12-13-21-49(46,47)48)33(39)23-27-35(42)26(36(27)43)22-32-38(3,4)34-25-15-9-8-14-24(25)18-19-31(34)40(32)7-2/h8-11,14-19,22-23,28H,6-7,12-13,20-21H2,1-5H3,(H2-,42,43,44,45,46,47,48)/p+1
InChIKeyQMELIMCNFUAEGS-UHFFFAOYSA-O
MW683.85 g/mol
LogP7.00
Rot. Bonds11

About 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid

2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid (PubChem CID 87444930) has the molecular formula C39H43N2O7S+ and a molecular weight of 683.85 g/mol. Its IUPAC name is 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid
PubChem CID87444930
Molecular FormulaC39H43N2O7S+
Molecular Weight683.85 g/mol
Exact Mass683.28
IUPAC Name2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(C)/C(=C\C2=C(O)/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)N(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C39H42N2O7S/c1-6-28(37(44)45)39(5)29-16-10-11-17-30(29)41(20-12-13-21-49(46,47)48)33(39)23-27-35(42)26(36(27)43)22-32-38(3,4)34-25-15-9-8-14-24(25)18-19-31(34)40(32)7-2/h8-11,14-19,22-23,28H,6-7,12-13,20-21H2,1-5H3,(H2-,42,43,44,45,46,47,48)/p+1
InChIKeyQMELIMCNFUAEGS-UHFFFAOYSA-O
XLogP7.00
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide
CID 90444298
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 89172963
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
CID 169488379
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
4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
CID 59086639
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid?
The IUPAC name of 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid (CID 87444930) is 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid.
What is the SMILES notation for 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid?
The canonical SMILES for 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid is CCC(C(=O)O)C1(C)/C(=C\C2=C(O)/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)N(CCCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid?
The InChIKey is QMELIMCNFUAEGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H42N2O7S/c1-6-28(37(44)45)39(5)29-16-10-11-17-30(29)41(20-12-13-21-49(46,47)48)33(39)23-27-35(42)26(36(27)43)22-32-38(3,4)34-25-15-9-8-14-24(25)18-19-31(34)40(32)7-2/h8-11,14-19,22-23,28H,6-7,12-13,20-21H2,1-5H3,(H2-,42,43,44,45,46,47,48)/p+1.
What are the key properties of 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid?
2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid has a molecular weight of 683.85 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid is sourced from PubChem (CID 87444930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).