6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid

C37H38F8N2O4 — CID 173026464

IUPAC6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(C=CC=CC=C2Nc3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=Nc2cc(F)cc(C(F)(F)F)c21
InChIInChI=1S/C37H38F8N2O4/c1-34(16-10-4-8-14-30(48)49)28(46-26-20-22(38)18-24(32(26)34)36(40,41)42)12-6-3-7-13-29-35(2,17-11-5-9-15-31(50)51)33-25(37(43,44)45)19-23(39)21-27(33)47-29/h3,6-7,12-13,18-21,46H,4-5,8-11,14-17H2,1-2H3,(H,48,49)(H,50,51)
InChIKeyYIWHWNBAMQXCHF-UHFFFAOYSA-N
MW726.71 g/mol
LogP10.80
Rot. Bonds15

About 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid

6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid (PubChem CID 173026464) has the molecular formula C37H38F8N2O4 and a molecular weight of 726.71 g/mol. Its IUPAC name is 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
PubChem CID173026464
Molecular FormulaC37H38F8N2O4
Molecular Weight726.71 g/mol
Exact Mass726.27
IUPAC Name6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(C=CC=CC=C2Nc3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=Nc2cc(F)cc(C(F)(F)F)c21
InChIInChI=1S/C37H38F8N2O4/c1-34(16-10-4-8-14-30(48)49)28(46-26-20-22(38)18-24(32(26)34)36(40,41)42)12-6-3-7-13-29-35(2,17-11-5-9-15-31(50)51)33-25(37(43,44)45)19-23(39)21-27(33)47-29/h3,6-7,12-13,18-21,46H,4-5,8-11,14-17H2,1-2H3,(H,48,49)(H,50,51)
InChIKeyYIWHWNBAMQXCHF-UHFFFAOYSA-N
XLogP10.80
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.71
LogP ≤ 510.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 73173852
6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid
CID 73173818
6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
CID 143619374
6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid
CID 123925097
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
CID 74412292
4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 16718310
6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 73173780
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 11998913
7-[2-[(E)-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624004
6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
CID 89344596
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
CID 143619378

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid (CID 173026464) is 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid is CC1(CCCCCC(=O)O)C(C=CC=CC=C2Nc3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=Nc2cc(F)cc(C(F)(F)F)c21.
What is the InChIKey of 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The InChIKey is YIWHWNBAMQXCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F8N2O4/c1-34(16-10-4-8-14-30(48)49)28(46-26-20-22(38)18-24(32(26)34)36(40,41)42)12-6-3-7-13-29-35(2,17-11-5-9-15-31(50)51)33-25(37(43,44)45)19-23(39)21-27(33)47-29/h3,6-7,12-13,18-21,46H,4-5,8-11,14-17H2,1-2H3,(H,48,49)(H,50,51).
What are the key properties of 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid has a molecular weight of 726.71 g/mol, XLogP of 10.80, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 173026464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).