2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

C33H35F3N2O4 — CID 78008410

IUPAC2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(OC(C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C33H35F3N2O4/c1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41/h7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41)
InChIKeyTXTHWTATFQAZNK-UHFFFAOYSA-N
MW580.65 g/mol
LogP7.79
Rot. Bonds9

About 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 78008410) has the molecular formula C33H35F3N2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID78008410
Molecular FormulaC33H35F3N2O4
Molecular Weight580.65 g/mol
Exact Mass580.25
IUPAC Name2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(OC(C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C33H35F3N2O4/c1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41/h7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41)
InChIKeyTXTHWTATFQAZNK-UHFFFAOYSA-N
XLogP7.79
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 57.79
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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Related Compounds

Mrl24
CID 9958543
(S)-2-(5-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-2-chlorophenoxy)propanoic acid
CID 71075102
Mrl20
CID 10143056
PPAR|A modulator-1
CID 71075641
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10208548
2-{3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10279905
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
(R)-2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10119125
2-{3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-2-methyl-propionic acid
CID 10280496
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11028729
(R)-2-{3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 44388966

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (CID 78008410) is 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is Cc1c(C)n(Cc2cc(OC(C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is TXTHWTATFQAZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O4/c1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41/h7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41).
What are the key properties of 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 580.65 g/mol, XLogP of 7.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 78008410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).