(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

C25H21N3O4 — CID 72652318

IUPAC(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESCn1cc(C2=C([O-])/C(=C\C3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)C2=O)c2ccccc21
InChIInChI=1S/C25H21N3O4/c1-25(2)18-11-14(28(31)32)9-10-20(18)27(4)21(25)12-16-23(29)22(24(16)30)17-13-26(3)19-8-6-5-7-15(17)19/h5-13H,1-4H3
InChIKeyACZDSBQFQRKOKW-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.37
Rot. Bonds3

About (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (PubChem CID 72652318) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
PubChem CID72652318
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESCn1cc(C2=C([O-])/C(=C\C3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)C2=O)c2ccccc21
InChIInChI=1S/C25H21N3O4/c1-25(2)18-11-14(28(31)32)9-10-20(18)27(4)21(25)12-16-23(29)22(24(16)30)17-13-26(3)19-8-6-5-7-15(17)19/h5-13H,1-4H3
InChIKeyACZDSBQFQRKOKW-UHFFFAOYSA-N
XLogP3.37
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
CID 140609810
(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 136618906
2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652282
4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 72652274
(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
CID 72652250
4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 159548768
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one
CID 72652334
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 137328365
(4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
CID 140609794

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The IUPAC name of (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (CID 72652318) is (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.
What is the SMILES notation for (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The canonical SMILES for (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is Cn1cc(C2=C([O-])/C(=C\C3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)C2=O)c2ccccc21.
What is the InChIKey of (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The InChIKey is ACZDSBQFQRKOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-25(2)18-11-14(28(31)32)9-10-20(18)27(4)21(25)12-16-23(29)22(24(16)30)17-13-26(3)19-8-6-5-7-15(17)19/h5-13H,1-4H3.
What are the key properties of (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate has a molecular weight of 427.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is sourced from PubChem (CID 72652318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).