6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

C29H32F4N2O5S — CID 59422468

IUPAC6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)/C(=C\C=C\C=N\c2ccccc2)N(CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C29H32F4N2O5S/c1-29(16-8-11-19-41(38,39)40)21(14-7-9-17-34-20-12-4-2-5-13-20)35(18-10-3-6-15-22(36)37)28-23(29)24(30)25(31)26(32)27(28)33/h2,4-5,7,9,12-14,17H,3,6,8,10-11,15-16,18-19H2,1H3,(H,36,37)(H,38,39,40)/b9-7+,21-14+,34-17+
InChIKeyQHCIWVQQMZDRRT-TYHRPSQZSA-N
MW596.64 g/mol
LogP6.87
Rot. Bonds14

About 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (PubChem CID 59422468) has the molecular formula C29H32F4N2O5S and a molecular weight of 596.64 g/mol. Its IUPAC name is 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
PubChem CID59422468
Molecular FormulaC29H32F4N2O5S
Molecular Weight596.64 g/mol
Exact Mass596.20
IUPAC Name6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)/C(=C\C=C\C=N\c2ccccc2)N(CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C29H32F4N2O5S/c1-29(16-8-11-19-41(38,39)40)21(14-7-9-17-34-20-12-4-2-5-13-20)35(18-10-3-6-15-22(36)37)28-23(29)24(30)25(31)26(32)27(28)33/h2,4-5,7,9,12-14,17H,3,6,8,10-11,15-16,18-19H2,1H3,(H,36,37)(H,38,39,40)/b9-7+,21-14+,34-17+
InChIKeyQHCIWVQQMZDRRT-TYHRPSQZSA-N
XLogP6.87
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (CID 59422468) is 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)/C(=C\C=C\C=N\c2ccccc2)N(CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The InChIKey is QHCIWVQQMZDRRT-TYHRPSQZSA-N. The full InChI is InChI=1S/C29H32F4N2O5S/c1-29(16-8-11-19-41(38,39)40)21(14-7-9-17-34-20-12-4-2-5-13-20)35(18-10-3-6-15-22(36)37)28-23(29)24(30)25(31)26(32)27(28)33/h2,4-5,7,9,12-14,17H,3,6,8,10-11,15-16,18-19H2,1H3,(H,36,37)(H,38,39,40)/b9-7+,21-14+,34-17+.
What are the key properties of 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid has a molecular weight of 596.64 g/mol, XLogP of 6.87, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is sourced from PubChem (CID 59422468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).