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

C39H42N2O10S2 — CID 57322122

IUPAC6-[(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
SMILESCC1(C)/C(=C/C2C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C39H42N2O10S2/c1-38(2)29-19-25(52(46,47)48)14-16-31(29)40(18-10-6-9-13-35(42)43)33(38)21-27-36(44)28(37(27)45)22-34-39(3,4)30-20-26(53(49,50)51)15-17-32(30)41(34)23-24-11-7-5-8-12-24/h5,7-8,11-12,14-17,19-22,27-28H,6,9-10,13,18,23H2,1-4H3,(H,42,43)(H,46,47,48)(H,49,50,51)/b33-21+,34-22-
InChIKeyRVAKBQZRMBKPLI-WNSQVWEDSA-N
MW762.90 g/mol
LogP6.07
Rot. Bonds12

About 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

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 (PubChem CID 57322122) has the molecular formula C39H42N2O10S2 and a molecular weight of 762.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID57322122
Molecular FormulaC39H42N2O10S2
Molecular Weight762.90 g/mol
Exact Mass762.23
IUPAC Name6-[(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
SMILESCC1(C)/C(=C/C2C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C39H42N2O10S2/c1-38(2)29-19-25(52(46,47)48)14-16-31(29)40(18-10-6-9-13-35(42)43)33(38)21-27-36(44)28(37(27)45)22-34-39(3,4)30-20-26(53(49,50)51)15-17-32(30)41(34)23-24-11-7-5-8-12-24/h5,7-8,11-12,14-17,19-22,27-28H,6,9-10,13,18,23H2,1-4H3,(H,42,43)(H,46,47,48)(H,49,50,51)/b33-21+,34-22-
InChIKeyRVAKBQZRMBKPLI-WNSQVWEDSA-N
XLogP6.07
TPSA186.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
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
6-[(2E)-2-[(E)-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 129303793
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
6-[(2Z)-2-[(2E,4E)-5-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-nitro-2H-indol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 22609052
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)/C(=C/C2C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is RVAKBQZRMBKPLI-WNSQVWEDSA-N. The full InChI is InChI=1S/C39H42N2O10S2/c1-38(2)29-19-25(52(46,47)48)14-16-31(29)40(18-10-6-9-13-35(42)43)33(38)21-27-36(44)28(37(27)45)22-34-39(3,4)30-20-26(53(49,50)51)15-17-32(30)41(34)23-24-11-7-5-8-12-24/h5,7-8,11-12,14-17,19-22,27-28H,6,9-10,13,18,23H2,1-4H3,(H,42,43)(H,46,47,48)(H,49,50,51)/b33-21+,34-22-.
What are the key properties of 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?
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 has a molecular weight of 762.90 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).