4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate

C30H34N2O4 — CID 101252092

IUPAC4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate
SMILESCCCC[N+]1=C(C=C2C(=O)C(c3ccc(N(C)CCCC(=O)O)cc3)=C2[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C30H34N2O4/c1-5-6-18-32-24-11-8-7-10-23(24)30(2,3)25(32)19-22-28(35)27(29(22)36)20-13-15-21(16-14-20)31(4)17-9-12-26(33)34/h7-8,10-11,13-16,19H,5-6,9,12,17-18H2,1-4H3,(H-,33,34,35,36)
InChIKeyWBSCOGGMAWOIKV-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.44
Rot. Bonds10

About 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate

4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate (PubChem CID 101252092) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate
PubChem CID101252092
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate
SMILESCCCC[N+]1=C(C=C2C(=O)C(c3ccc(N(C)CCCC(=O)O)cc3)=C2[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C30H34N2O4/c1-5-6-18-32-24-11-8-7-10-23(24)30(2,3)25(32)19-22-28(35)27(29(22)36)20-13-15-21(16-14-20)31(4)17-9-12-26(33)34/h7-8,10-11,13-16,19H,5-6,9,12,17-18H2,1-4H3,(H-,33,34,35,36)
InChIKeyWBSCOGGMAWOIKV-UHFFFAOYSA-N
XLogP4.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 101394919
1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 102507856
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
CID 162049389
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
6-[2-[(Z)-[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 25184124
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 175678563

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate (CID 101252092) is 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate is CCCC[N+]1=C(C=C2C(=O)C(c3ccc(N(C)CCCC(=O)O)cc3)=C2[O-])C(C)(C)c2ccccc21.
What is the InChIKey of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate?
The InChIKey is WBSCOGGMAWOIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-5-6-18-32-24-11-8-7-10-23(24)30(2,3)25(32)19-22-28(35)27(29(22)36)20-13-15-21(16-14-20)31(4)17-9-12-26(33)34/h7-8,10-11,13-16,19H,5-6,9,12,17-18H2,1-4H3,(H-,33,34,35,36).
What are the key properties of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate?
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 486.61 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 101252092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).