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

C37H38F8N2O4 — CID 90902369

IUPAC6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(C=CC=CCC2=Nc3cc(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/h3,6-7,12,18-21H,4-5,8-11,13-17H2,1-2H3,(H,48,49)(H,50,51)
InChIKeyBRLKIVPZULBBTN-UHFFFAOYSA-N
MW726.71 g/mol
LogP10.96
Rot. Bonds16

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

6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid (PubChem CID 90902369) 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)indol-2-yl]penta-2,4-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)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
PubChem CID90902369
Molecular FormulaC37H38F8N2O4
Molecular Weight726.71 g/mol
Exact Mass726.27
IUPAC Name6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(C=CC=CCC2=Nc3cc(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/h3,6-7,12,18-21H,4-5,8-11,13-17H2,1-2H3,(H,48,49)(H,50,51)
InChIKeyBRLKIVPZULBBTN-UHFFFAOYSA-N
XLogP10.96
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.71
LogP ≤ 510.96
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)indol-2-yl]penta-2,4-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)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid (CID 90902369) is 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)indol-2-yl]penta-2,4-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)indol-2-yl]penta-2,4-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)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid is CC1(CCCCCC(=O)O)C(C=CC=CCC2=Nc3cc(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)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The InChIKey is BRLKIVPZULBBTN-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/h3,6-7,12,18-21H,4-5,8-11,13-17H2,1-2H3,(H,48,49)(H,50,51).
What are the key properties of 6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
6-[2-[5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-4-(trifluoromethyl)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid has a molecular weight of 726.71 g/mol, XLogP of 10.96, 16 rotatable bonds, 2 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)indol-2-yl]penta-2,4-dienyl]-6-fluoro-3-methyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 90902369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).