(E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

C22H17F6NO3 — CID 10161481

IUPAC(E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(/C=C/C(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H17F6NO3/c1-11(2)15-10-29-18-5-4-13(9-14(15)18)32-20-16(21(23,24)25)7-12(3-6-19(30)31)8-17(20)22(26,27)28/h3-11,29H,1-2H3,(H,30,31)/b6-3+
InChIKeyZOZISPMEYNRQNA-ZZXKWVIFSA-N
MW457.37 g/mol
LogP7.22
Rot. Bonds5

About (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 10161481) has the molecular formula C22H17F6NO3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID10161481
Molecular FormulaC22H17F6NO3
Molecular Weight457.37 g/mol
Exact Mass457.11
IUPAC Name(E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(/C=C/C(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H17F6NO3/c1-11(2)15-10-29-18-5-4-13(9-14(15)18)32-20-16(21(23,24)25)7-12(3-6-19(30)31)8-17(20)22(26,27)28/h3-11,29H,1-2H3,(H,30,31)/b6-3+
InChIKeyZOZISPMEYNRQNA-ZZXKWVIFSA-N
XLogP7.22
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 10161481) is (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(/C=C/C(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZOZISPMEYNRQNA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H17F6NO3/c1-11(2)15-10-29-18-5-4-13(9-14(15)18)32-20-16(21(23,24)25)7-12(3-6-19(30)31)8-17(20)22(26,27)28/h3-11,29H,1-2H3,(H,30,31)/b6-3+.
What are the key properties of (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 457.37 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10161481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).