5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid

C46H52F3N2O14S4+ — CID 56969993

IUPAC5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid
SMILESCC1(C)C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCCC(=O)O)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C46H51F3N2O14S4/c1-45(2)34-27-32(68(60,61)62)14-16-38(34)50(21-7-23-66(54,55)56)40(45)18-12-29-9-6-10-30(43(29)44-36(48)25-31(47)26-37(44)49)13-19-41-46(3,20-5-4-11-42(52)53)35-28-33(69(63,64)65)15-17-39(35)51(41)22-8-24-67(57,58)59/h12-19,25-28H,4-11,20-24H2,1-3H3,(H4-,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
InChIKeyDBPGCRVLOIHCLP-UHFFFAOYSA-O
MW1042.18 g/mol
LogP7.96
Rot. Bonds19

About 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid

5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid (PubChem CID 56969993) has the molecular formula C46H52F3N2O14S4+ and a molecular weight of 1042.18 g/mol. Its IUPAC name is 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid
PubChem CID56969993
Molecular FormulaC46H52F3N2O14S4+
Molecular Weight1042.18 g/mol
Exact Mass1041.22
IUPAC Name5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid
SMILESCC1(C)C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCCC(=O)O)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C46H51F3N2O14S4/c1-45(2)34-27-32(68(60,61)62)14-16-38(34)50(21-7-23-66(54,55)56)40(45)18-12-29-9-6-10-30(43(29)44-36(48)25-31(47)26-37(44)49)13-19-41-46(3,20-5-4-11-42(52)53)35-28-33(69(63,64)65)15-17-39(35)51(41)22-8-24-67(57,58)59/h12-19,25-28H,4-11,20-24H2,1-3H3,(H4-,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
InChIKeyDBPGCRVLOIHCLP-UHFFFAOYSA-O
XLogP7.96
TPSA261.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.18
LogP ≤ 57.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid?
The IUPAC name of 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid (CID 56969993) is 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid?
The canonical SMILES for 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid is CC1(C)C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCCC(=O)O)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid?
The InChIKey is DBPGCRVLOIHCLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H51F3N2O14S4/c1-45(2)34-27-32(68(60,61)62)14-16-38(34)50(21-7-23-66(54,55)56)40(45)18-12-29-9-6-10-30(43(29)44-36(48)25-31(47)26-37(44)49)13-19-41-46(3,20-5-4-11-42(52)53)35-28-33(69(63,64)65)15-17-39(35)51(41)22-8-24-67(57,58)59/h12-19,25-28H,4-11,20-24H2,1-3H3,(H4-,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1.
What are the key properties of 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid?
5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid has a molecular weight of 1042.18 g/mol, XLogP of 7.96, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]pentanoic acid is sourced from PubChem (CID 56969993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).