4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid

C46H54F8N3O13S3+ — CID 59422444

IUPAC4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C46H53F8N3O13S3/c1-44(20-8-4-7-17-36(60)70-57-34(58)18-19-35(57)59)32(55(22-10-13-25-72(64,65)66)31-28-29(47)27-30(37(31)44)46(52,53)54)15-5-3-6-16-33-45(2,21-9-12-24-71(61,62)63)38-39(48)40(49)41(50)42(51)43(38)56(33)23-11-14-26-73(67,68)69/h3,5-6,15-16,27-28H,4,7-14,17-26H2,1-2H3,(H2-,61,62,63,64,65,66,67,68,69)/p+1
InChIKeyJNAMKXNGLPUOED-UHFFFAOYSA-O
MW1105.13 g/mol
LogP8.48
Rot. Bonds25

About 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid

4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid (PubChem CID 59422444) has the molecular formula C46H54F8N3O13S3+ and a molecular weight of 1105.13 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
PubChem CID59422444
Molecular FormulaC46H54F8N3O13S3+
Molecular Weight1105.13 g/mol
Exact Mass1104.27
IUPAC Name4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C46H53F8N3O13S3/c1-44(20-8-4-7-17-36(60)70-57-34(58)18-19-35(57)59)32(55(22-10-13-25-72(64,65)66)31-28-29(47)27-30(37(31)44)46(52,53)54)15-5-3-6-16-33-45(2,21-9-12-24-71(61,62)63)38-39(48)40(49)41(50)42(51)43(38)56(33)23-11-14-26-73(67,68)69/h3,5-6,15-16,27-28H,4,7-14,17-26H2,1-2H3,(H2-,61,62,63,64,65,66,67,68,69)/p+1
InChIKeyJNAMKXNGLPUOED-UHFFFAOYSA-O
XLogP8.48
TPSA233.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.13
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid (CID 59422444) is 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is JNAMKXNGLPUOED-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H53F8N3O13S3/c1-44(20-8-4-7-17-36(60)70-57-34(58)18-19-35(57)59)32(55(22-10-13-25-72(64,65)66)31-28-29(47)27-30(37(31)44)46(52,53)54)15-5-3-6-16-33-45(2,21-9-12-24-71(61,62)63)38-39(48)40(49)41(50)42(51)43(38)56(33)23-11-14-26-73(67,68)69/h3,5-6,15-16,27-28H,4,7-14,17-26H2,1-2H3,(H2-,61,62,63,64,65,66,67,68,69)/p+1.
What are the key properties of 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid?
4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 1105.13 g/mol, XLogP of 8.48, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).