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

C37H37N4O8+ — CID 90698015

IUPAC2-[[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
SMILESCCN1/C(=C\C2C(=O)C(=CC3=[N+](Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccc(OC)cc4C3(C)C)C2=O)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C37H37N4O8/c1-8-38-30-11-9-24(48-6)16-28(30)36(2,3)32(38)18-26-34(42)27(35(26)43)19-33-37(4,5)29-17-25(49-7)10-12-31(29)39(33)20-21-13-22(40(44)45)15-23(14-21)41(46)47/h9-19,26H,8,20H2,1-7H3/q+1/b27-19-,32-18-
InChIKeyJHBXOZGYPBCJSB-CGTLGOPWSA-N
MW665.72 g/mol
LogP6.49
Rot. Bonds9

About 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

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 (PubChem CID 90698015) has the molecular formula C37H37N4O8+ and a molecular weight of 665.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID90698015
Molecular FormulaC37H37N4O8+
Molecular Weight665.72 g/mol
Exact Mass665.26
IUPAC Name2-[[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
SMILESCCN1/C(=C\C2C(=O)C(=CC3=[N+](Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccc(OC)cc4C3(C)C)C2=O)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C37H37N4O8/c1-8-38-30-11-9-24(48-6)16-28(30)36(2,3)32(38)18-26-34(42)27(35(26)43)19-33-37(4,5)29-17-25(49-7)10-12-31(29)39(33)20-21-13-22(40(44)45)15-23(14-21)41(46)47/h9-19,26H,8,20H2,1-7H3/q+1/b27-19-,32-18-
InChIKeyJHBXOZGYPBCJSB-CGTLGOPWSA-N
XLogP6.49
TPSA145.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 73024965
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771
[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
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
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
(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
CID 23311992
2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
(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
(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
(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
[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol
CID 123241394
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C\C2C(=O)C(=CC3=[N+](Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccc(OC)cc4C3(C)C)C2=O)C(C)(C)c2cc(OC)ccc21.
What is the InChIKey of 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?
The InChIKey is JHBXOZGYPBCJSB-CGTLGOPWSA-N. The full InChI is InChI=1S/C37H37N4O8/c1-8-38-30-11-9-24(48-6)16-28(30)36(2,3)32(38)18-26-34(42)27(35(26)43)19-33-37(4,5)29-17-25(49-7)10-12-31(29)39(33)20-21-13-22(40(44)45)15-23(14-21)41(46)47/h9-19,26H,8,20H2,1-7H3/q+1/b27-19-,32-18-.
What are the key properties of 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?
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 has a molecular weight of 665.72 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90698015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).