3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

C21H18ClF3N2O4 — CID 22669708

IUPAC3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(NC(=O)CC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C21H18ClF3N2O4/c1-10(2)14-9-26-17-4-3-12(7-13(14)17)31-20-15(21(23,24)25)5-11(6-16(20)22)27-18(28)8-19(29)30/h3-7,9-10,26H,8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLGPBQUZMWVUHIS-UHFFFAOYSA-N
MW454.83 g/mol
LogP6.17
Rot. Bonds6

About 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (PubChem CID 22669708) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
PubChem CID22669708
Molecular FormulaC21H18ClF3N2O4
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(NC(=O)CC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C21H18ClF3N2O4/c1-10(2)14-9-26-17-4-3-12(7-13(14)17)31-20-15(21(23,24)25)5-11(6-16(20)22)27-18(28)8-19(29)30/h3-7,9-10,26H,8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLGPBQUZMWVUHIS-UHFFFAOYSA-N
XLogP6.17
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-Chloro-4-(3-isopropyl-1H-indol-5-yloxy)-5-methyl-phenyl]-malonamic acid ethyl ester
CID 10224506
ethyl 2-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
CID 44391408
methyl 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
CID 44391411
2-chloro-N-[[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]methyl]acetamide
CID 176115988
(E)-3-[6-chloro-5-[(4,4-difluorocyclohexyl)methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide
CID 176116002
(E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide
CID 176557352
N-[(6-chloro-5-phenylmethoxy-1H-indol-3-yl)methyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 176115990
N-[(6-chloro-5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enamide
CID 176115991
2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847924
2-oxo-2-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)anilino]acetic acid
CID 9891041
N-[2-[6-chloro-7-fluoro-5-[(2-methylpropan-2-yl)oxy]-1H-indol-3-yl]-3-methylbutyl]acetamide
CID 21263058
2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 22669380

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (CID 22669708) is 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is CC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(NC(=O)CC(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The InChIKey is LGPBQUZMWVUHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c1-10(2)14-9-26-17-4-3-12(7-13(14)17)31-20-15(21(23,24)25)5-11(6-16(20)22)27-18(28)8-19(29)30/h3-7,9-10,26H,8H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid has a molecular weight of 454.83 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 22669708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).