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

C36H46N2O13S3 — CID 173274008

IUPAC2-[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
SMILESCC1(C)C(=CC2=C(O)C(C=C3N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)N(CCCCS(=O)(=O)O)c2ccc(CC(=O)O)cc21
InChIInChI=1S/C36H46N2O13S3/c1-35(2)26-17-22(18-32(39)40)9-11-28(26)37(13-5-7-15-52(43,44)45)30(35)20-24-33(41)25(34(24)42)21-31-36(3,4)27-19-23(54(49,50)51)10-12-29(27)38(31)14-6-8-16-53(46,47)48/h9-12,17,19-21,25,33,41-42H,5-8,13-16,18H2,1-4H3,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKeyAEHRZRITWRPEJO-UHFFFAOYSA-N
MW810.97 g/mol
LogP4.36
Rot. Bonds15

About 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

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 (PubChem CID 173274008) has the molecular formula C36H46N2O13S3 and a molecular weight of 810.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID173274008
Molecular FormulaC36H46N2O13S3
Molecular Weight810.97 g/mol
Exact Mass810.22
IUPAC Name2-[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
SMILESCC1(C)C(=CC2=C(O)C(C=C3N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)N(CCCCS(=O)(=O)O)c2ccc(CC(=O)O)cc21
InChIInChI=1S/C36H46N2O13S3/c1-35(2)26-17-22(18-32(39)40)9-11-28(26)37(13-5-7-15-52(43,44)45)30(35)20-24-33(41)25(34(24)42)21-31-36(3,4)27-19-23(54(49,50)51)10-12-29(27)38(31)14-6-8-16-53(46,47)48/h9-12,17,19-21,25,33,41-42H,5-8,13-16,18H2,1-4H3,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKeyAEHRZRITWRPEJO-UHFFFAOYSA-N
XLogP4.36
TPSA247.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.97
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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-[(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
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
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
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
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=CC2=C(O)C(C=C3N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)N(CCCCS(=O)(=O)O)c2ccc(CC(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is AEHRZRITWRPEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O13S3/c1-35(2)26-17-22(18-32(39)40)9-11-28(26)37(13-5-7-15-52(43,44)45)30(35)20-24-33(41)25(34(24)42)21-31-36(3,4)27-19-23(54(49,50)51)10-12-29(27)38(31)14-6-8-16-53(46,47)48/h9-12,17,19-21,25,33,41-42H,5-8,13-16,18H2,1-4H3,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51).
What are the key properties of 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?
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 has a molecular weight of 810.97 g/mol, XLogP of 4.36, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173274008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).