2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid

C23H18F6N4O3 — CID 11555312

IUPAC2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nc1CCOc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C23H18F6N4O3/c1-13-19(7-9-36-16-3-5-20-14(10-16)6-8-32(20)12-21(34)35)31-33(30-13)15-2-4-17(22(24,25)26)18(11-15)23(27,28)29/h2-6,8,10-11H,7,9,12H2,1H3,(H,34,35)
InChIKeySYNRMUBOZAURTQ-UHFFFAOYSA-N
MW512.41 g/mol
LogP5.27
Rot. Bonds7

About 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid

2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid (PubChem CID 11555312) has the molecular formula C23H18F6N4O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid
PubChem CID11555312
Molecular FormulaC23H18F6N4O3
Molecular Weight512.41 g/mol
Exact Mass512.13
IUPAC Name2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nc1CCOc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C23H18F6N4O3/c1-13-19(7-9-36-16-3-5-20-14(10-16)6-8-32(20)12-21(34)35)31-33(30-13)15-2-4-17(22(24,25)26)18(11-15)23(27,28)29/h2-6,8,10-11H,7,9,12H2,1H3,(H,34,35)
InChIKeySYNRMUBOZAURTQ-UHFFFAOYSA-N
XLogP5.27
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid (CID 11555312) is 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nc1CCOc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid?
The InChIKey is SYNRMUBOZAURTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3/c1-13-19(7-9-36-16-3-5-20-14(10-16)6-8-32(20)12-21(34)35)31-33(30-13)15-2-4-17(22(24,25)26)18(11-15)23(27,28)29/h2-6,8,10-11H,7,9,12H2,1H3,(H,34,35).
What are the key properties of 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid?
2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid has a molecular weight of 512.41 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[3,4-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11555312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).