6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C31H36N2O8S2 — CID 74932841

IUPAC6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCC1(C)C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyVRQVBVFJEIJSIE-UHFFFAOYSA-N
MW628.77 g/mol
LogP5.98
Rot. Bonds11

About 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 74932841) has the molecular formula C31H36N2O8S2 and a molecular weight of 628.77 g/mol. Its IUPAC name is 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
PubChem CID74932841
Molecular FormulaC31H36N2O8S2
Molecular Weight628.77 g/mol
Exact Mass628.19
IUPAC Name6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCC1(C)C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyVRQVBVFJEIJSIE-UHFFFAOYSA-N
XLogP5.98
TPSA161.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 74932841) is 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CC1(C)C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The InChIKey is VRQVBVFJEIJSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41).
What are the key properties of 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 628.77 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(3,3-dimethyl-5-sulfoindol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 74932841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).