2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C35H31F3N2O4 — CID 53470383

IUPAC2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H31F3N2O4/c1-20-22(3)40(19-23-9-11-24(12-10-23)28-7-5-6-8-29(28)34(42)43)31-16-13-25(17-30(20)31)33(41)39-21(2)27-15-14-26(35(36,37)38)18-32(27)44-4/h5-18,21H,19H2,1-4H3,(H,39,41)(H,42,43)/t21-/m1/s1
InChIKeyGKALYOWBMYAKNE-OAQYLSRUSA-N
MW600.64 g/mol
LogP8.19
Rot. Bonds8

About 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53470383) has the molecular formula C35H31F3N2O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53470383
Molecular FormulaC35H31F3N2O4
Molecular Weight600.64 g/mol
Exact Mass600.22
IUPAC Name2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H31F3N2O4/c1-20-22(3)40(19-23-9-11-24(12-10-23)28-7-5-6-8-29(28)34(42)43)31-16-13-25(17-30(20)31)33(41)39-21(2)27-15-14-26(35(36,37)38)18-32(27)44-4/h5-18,21H,19H2,1-4H3,(H,39,41)(H,42,43)/t21-/m1/s1
InChIKeyGKALYOWBMYAKNE-OAQYLSRUSA-N
XLogP8.19
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 53470383) is 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COc1cc(C(F)(F)F)ccc1[C@@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is GKALYOWBMYAKNE-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H31F3N2O4/c1-20-22(3)40(19-23-9-11-24(12-10-23)28-7-5-6-8-29(28)34(42)43)31-16-13-25(17-30(20)31)33(41)39-21(2)27-15-14-26(35(36,37)38)18-32(27)44-4/h5-18,21H,19H2,1-4H3,(H,39,41)(H,42,43)/t21-/m1/s1.
What are the key properties of 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 600.64 g/mol, XLogP of 8.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53470383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).