2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C33H42N2O6S — CID 173286950

IUPAC2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1C(=CC2C(O)=C(C=C3N(CCCCCO)c4ccccc4C3(C)C)C2O)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C33H42N2O6S/c1-6-34-27-15-14-21(42(39,40)41)18-25(27)33(4,5)28(34)19-22-30(37)23(31(22)38)20-29-32(2,3)24-12-8-9-13-26(24)35(29)16-10-7-11-17-36/h8-9,12-15,18-20,22,30,36-38H,6-7,10-11,16-17H2,1-5H3,(H,39,40,41)
InChIKeyFNQIXMINPXQWLX-UHFFFAOYSA-N
MW594.77 g/mol
LogP5.58
Rot. Bonds9

About 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 173286950) has the molecular formula C33H42N2O6S and a molecular weight of 594.77 g/mol. Its IUPAC name is 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
PubChem CID173286950
Molecular FormulaC33H42N2O6S
Molecular Weight594.77 g/mol
Exact Mass594.28
IUPAC Name2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
SMILESCCN1C(=CC2C(O)=C(C=C3N(CCCCCO)c4ccccc4C3(C)C)C2O)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C33H42N2O6S/c1-6-34-27-15-14-21(42(39,40)41)18-25(27)33(4,5)28(34)19-22-30(37)23(31(22)38)20-29-32(2,3)24-12-8-9-13-26(24)35(29)16-10-7-11-17-36/h8-9,12-15,18-20,22,30,36-38H,6-7,10-11,16-17H2,1-5H3,(H,39,40,41)
InChIKeyFNQIXMINPXQWLX-UHFFFAOYSA-N
XLogP5.58
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid with MolForge

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Related Compounds

6-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,4-dihydroxycyclobut-2-en-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 173274118
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
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
6-[(2E)-2-[[3-[(Z)-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57322122
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 91403161
3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
CID 56634821
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
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
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium
CID 118731716
(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
CID 122536716
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 173286950) is 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC2C(O)=C(C=C3N(CCCCCO)c4ccccc4C3(C)C)C2O)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is FNQIXMINPXQWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6S/c1-6-34-27-15-14-21(42(39,40)41)18-25(27)33(4,5)28(34)19-22-30(37)23(31(22)38)20-29-32(2,3)24-12-8-9-13-26(24)35(29)16-10-7-11-17-36/h8-9,12-15,18-20,22,30,36-38H,6-7,10-11,16-17H2,1-5H3,(H,39,40,41).
What are the key properties of 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?
2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 594.77 g/mol, XLogP of 5.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 173286950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).