2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid

C46H36F6N4O6S2 — CID 91521026

IUPAC2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2c(ccn2C(C(=O)O)c2cc3c(ccn3CC(=O)O)cc2O[C@H](C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
InChIInChI=1S/C46H36F6N4O6S2/c1-23-40(63-42(53-23)27-5-9-31(10-6-27)45(47,48)49)25(3)61-33-13-14-35-29(19-33)16-18-56(35)39(44(59)60)34-21-36-30(15-17-55(36)22-38(57)58)20-37(34)62-26(4)41-24(2)54-43(64-41)28-7-11-32(12-8-28)46(50,51)52/h5-21,25-26,39H,22H2,1-4H3,(H,57,58)(H,59,60)/t25?,26-,39?/m1/s1
InChIKeyVGOLHYNWADKMJU-MJVUWXGESA-N
MW918.94 g/mol
LogP12.54
Rot. Bonds13

About 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid

2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid (PubChem CID 91521026) has the molecular formula C46H36F6N4O6S2 and a molecular weight of 918.94 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid
PubChem CID91521026
Molecular FormulaC46H36F6N4O6S2
Molecular Weight918.94 g/mol
Exact Mass918.20
IUPAC Name2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2c(ccn2C(C(=O)O)c2cc3c(ccn3CC(=O)O)cc2O[C@H](C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
InChIInChI=1S/C46H36F6N4O6S2/c1-23-40(63-42(53-23)27-5-9-31(10-6-27)45(47,48)49)25(3)61-33-13-14-35-29(19-33)16-18-56(35)39(44(59)60)34-21-36-30(15-17-55(36)22-38(57)58)20-37(34)62-26(4)41-24(2)54-43(64-41)28-7-11-32(12-8-28)46(50,51)52/h5-21,25-26,39H,22H2,1-4H3,(H,57,58)(H,59,60)/t25?,26-,39?/m1/s1
InChIKeyVGOLHYNWADKMJU-MJVUWXGESA-N
XLogP12.54
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.94
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid with MolForge

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Related Compounds

3-(3-(tert-butylthio)-1-(4-(5-fluorothiazol-2-yl)benzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 16224844
3-(3-(tert-butylthio)-1-(4-(2-methoxythiazol-4-yl)benzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 16225463
2-(5-((5-(4-(Trifluoromethyl)phenyl)-4-(4-methoxyphenyl)-thiazol-2-yl)methoxy)-1H-indol-1-yl)acetic Acid
CID 44627735
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic Acid
CID 10151491
2-[4-Methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 10288508
2-[3-Methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 10288509
2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic Acid
CID 11178972
5-[5-[[4-(2-Phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid
CID 11180711
2-[5-[1-[5-Ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid
CID 11202610
2-Methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
CID 11215171
2-[5-[1-[4-Propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid
CID 11225551
2-[5-[[4-(2-Phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
CID 11237971

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid (CID 91521026) is 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2c(ccn2C(C(=O)O)c2cc3c(ccn3CC(=O)O)cc2O[C@H](C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1.
What is the InChIKey of 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The InChIKey is VGOLHYNWADKMJU-MJVUWXGESA-N. The full InChI is InChI=1S/C46H36F6N4O6S2/c1-23-40(63-42(53-23)27-5-9-31(10-6-27)45(47,48)49)25(3)61-33-13-14-35-29(19-33)16-18-56(35)39(44(59)60)34-21-36-30(15-17-55(36)22-38(57)58)20-37(34)62-26(4)41-24(2)54-43(64-41)28-7-11-32(12-8-28)46(50,51)52/h5-21,25-26,39H,22H2,1-4H3,(H,57,58)(H,59,60)/t25?,26-,39?/m1/s1.
What are the key properties of 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid has a molecular weight of 918.94 g/mol, XLogP of 12.54, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-5-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-6-yl]-2-[5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 91521026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).