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

C31H34F4N2O5S — CID 59422448

IUPAC6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)/C(=C\C=C\C=C\C=N\c2ccccc2)N(CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C31H34F4N2O5S/c1-31(18-10-13-21-43(40,41)42)23(16-8-2-3-11-19-36-22-14-6-4-7-15-22)37(20-12-5-9-17-24(38)39)30-25(31)26(32)27(33)28(34)29(30)35/h2-4,6-8,11,14-16,19H,5,9-10,12-13,17-18,20-21H2,1H3,(H,38,39)(H,40,41,42)/b8-2+,11-3+,23-16+,36-19+
InChIKeyMECHYFAJAMOKTP-BLEPEFJLSA-N
MW622.68 g/mol
LogP7.42
Rot. Bonds15

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

6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (PubChem CID 59422448) has the molecular formula C31H34F4N2O5S and a molecular weight of 622.68 g/mol. Its IUPAC name is 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
PubChem CID59422448
Molecular FormulaC31H34F4N2O5S
Molecular Weight622.68 g/mol
Exact Mass622.21
IUPAC Name6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)/C(=C\C=C\C=C\C=N\c2ccccc2)N(CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C31H34F4N2O5S/c1-31(18-10-13-21-43(40,41)42)23(16-8-2-3-11-19-36-22-14-6-4-7-15-22)37(20-12-5-9-17-24(38)39)30-25(31)26(32)27(33)28(34)29(30)35/h2-4,6-8,11,14-16,19H,5,9-10,12-13,17-18,20-21H2,1H3,(H,38,39)(H,40,41,42)/b8-2+,11-3+,23-16+,36-19+
InChIKeyMECHYFAJAMOKTP-BLEPEFJLSA-N
XLogP7.42
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 57.42
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': 'polyene', '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-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (CID 59422448) is 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)/C(=C\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-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The InChIKey is MECHYFAJAMOKTP-BLEPEFJLSA-N. The full InChI is InChI=1S/C31H34F4N2O5S/c1-31(18-10-13-21-43(40,41)42)23(16-8-2-3-11-19-36-22-14-6-4-7-15-22)37(20-12-5-9-17-24(38)39)30-25(31)26(32)27(33)28(34)29(30)35/h2-4,6-8,11,14-16,19H,5,9-10,12-13,17-18,20-21H2,1H3,(H,38,39)(H,40,41,42)/b8-2+,11-3+,23-16+,36-19+.
What are the key properties of 6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
6-[(2E)-4,5,6,7-tetrafluoro-3-methyl-2-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid has a molecular weight of 622.68 g/mol, XLogP of 7.42, 15 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-[(2E,4E)-6-phenyliminohexa-2,4-dienylidene]-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is sourced from PubChem (CID 59422448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).