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

C34H42N2O8S2 — CID 177450144

IUPAC3-[(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C1=C(O)C(/C=C3/N(CCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)C1=O)N2CCCS(=O)(=O)O
InChIInChI=1S/C34H42N2O8S2/c1-21-9-11-27-25(17-21)33(3,4)29(35(27)13-7-15-45(39,40)41)19-23-31(37)24(32(23)38)20-30-34(5,6)26-18-22(2)10-12-28(26)36(30)14-8-16-46(42,43)44/h9-12,17-20,23,37H,7-8,13-16H2,1-6H3,(H,39,40,41)(H,42,43,44)/b29-19+,30-20+
InChIKeyHTTYCLYCEBUAJP-CZYCKNNWSA-N
MW670.85 g/mol
LogP5.53
Rot. Bonds10

About 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

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 (PubChem CID 177450144) has the molecular formula C34H42N2O8S2 and a molecular weight of 670.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID177450144
Molecular FormulaC34H42N2O8S2
Molecular Weight670.85 g/mol
Exact Mass670.24
IUPAC Name3-[(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C1=C(O)C(/C=C3/N(CCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)C1=O)N2CCCS(=O)(=O)O
InChIInChI=1S/C34H42N2O8S2/c1-21-9-11-27-25(17-21)33(3,4)29(35(27)13-7-15-45(39,40)41)19-23-31(37)24(32(23)38)20-30-34(5,6)26-18-22(2)10-12-28(26)36(30)14-8-16-46(42,43)44/h9-12,17-20,23,37H,7-8,13-16H2,1-6H3,(H,39,40,41)(H,42,43,44)/b29-19+,30-20+
InChIKeyHTTYCLYCEBUAJP-CZYCKNNWSA-N
XLogP5.53
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(2E,6E)-2-[(2Z)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-6-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]piperidin-1-ium-4-carboxylic acid
CID 58567020
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
(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 91189337
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-[(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
3,3,5-trimethyl-1-propylindol-2-one
CID 69481776
3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)
CID 139261562
[(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel
CID 177339151
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
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 58625612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C(C)(C)/C(=C\C1=C(O)C(/C=C3/N(CCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)C1=O)N2CCCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is HTTYCLYCEBUAJP-CZYCKNNWSA-N. The full InChI is InChI=1S/C34H42N2O8S2/c1-21-9-11-27-25(17-21)33(3,4)29(35(27)13-7-15-45(39,40)41)19-23-31(37)24(32(23)38)20-30-34(5,6)26-18-22(2)10-12-28(26)36(30)14-8-16-46(42,43)44/h9-12,17-20,23,37H,7-8,13-16H2,1-6H3,(H,39,40,41)(H,42,43,44)/b29-19+,30-20+.
What are the key properties of 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?
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 has a molecular weight of 670.85 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177450144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).