3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid

C34H42N2O10S2 — CID 102091317

IUPAC3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc2c(c1)C(C)(C)/C(=C\C1=C(O)C(=CC3N(CCCS(=O)(=O)O)c4ccc(OC)cc4C3(C)C)C1=O)N2CCCS(=O)(=O)O
InChIInChI=1S/C34H42N2O10S2/c1-33(2)25-17-21(45-5)9-11-27(25)35(13-7-15-47(39,40)41)29(33)19-23-31(37)24(32(23)38)20-30-34(3,4)26-18-22(46-6)10-12-28(26)36(30)14-8-16-48(42,43)44/h9-12,17-20,29,37H,7-8,13-16H2,1-6H3,(H,39,40,41)(H,42,43,44)/b23-19?,30-20+
InChIKeyLOEJPBYNNOIGFP-UTQFDXLBSA-N
MW702.85 g/mol
LogP4.73
Rot. Bonds12

About 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid

3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid (PubChem CID 102091317) has the molecular formula C34H42N2O10S2 and a molecular weight of 702.85 g/mol. Its IUPAC name is 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
PubChem CID102091317
Molecular FormulaC34H42N2O10S2
Molecular Weight702.85 g/mol
Exact Mass702.23
IUPAC Name3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc2c(c1)C(C)(C)/C(=C\C1=C(O)C(=CC3N(CCCS(=O)(=O)O)c4ccc(OC)cc4C3(C)C)C1=O)N2CCCS(=O)(=O)O
InChIInChI=1S/C34H42N2O10S2/c1-33(2)25-17-21(45-5)9-11-27(25)35(13-7-15-47(39,40)41)29(33)19-23-31(37)24(32(23)38)20-30-34(3,4)26-18-22(46-6)10-12-28(26)36(30)14-8-16-48(42,43)44/h9-12,17-20,29,37H,7-8,13-16H2,1-6H3,(H,39,40,41)(H,42,43,44)/b23-19?,30-20+
InChIKeyLOEJPBYNNOIGFP-UTQFDXLBSA-N
XLogP4.73
TPSA170.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.85
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

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
3-[(2E)-2-[[2-hydroxy-4-oxo-3-[(E)-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid
CID 177450144
potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate
CID 166070377
2-[(5-chloro-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octyl-5-propan-2-yloxyindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123761277
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
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-[2-[[3-[[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]methyl]-2,4-dihydroxycyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4-sulfobutyl)indol-5-yl]acetic acid
CID 173274008
3-[(2Z)-5-chloro-2-[[(3Z)-3-[[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium;ethane
CID 169145268
3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 59966772
6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid
CID 123155464
3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium
CID 122534714
(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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid (CID 102091317) is 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid is COc1ccc2c(c1)C(C)(C)/C(=C\C1=C(O)C(=CC3N(CCCS(=O)(=O)O)c4ccc(OC)cc4C3(C)C)C1=O)N2CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
The InChIKey is LOEJPBYNNOIGFP-UTQFDXLBSA-N. The full InChI is InChI=1S/C34H42N2O10S2/c1-33(2)25-17-21(45-5)9-11-27(25)35(13-7-15-47(39,40)41)29(33)19-23-31(37)24(32(23)38)20-30-34(3,4)26-18-22(46-6)10-12-28(26)36(30)14-8-16-48(42,43)44/h9-12,17-20,29,37H,7-8,13-16H2,1-6H3,(H,39,40,41)(H,42,43,44)/b23-19?,30-20+.
What are the key properties of 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid has a molecular weight of 702.85 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 102091317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).