2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid

C25H22F3NO3S — CID 10434993

IUPAC2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(C)COc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C25H22F3NO3S/c1-15-11-22(17-3-5-19(6-4-17)25(26,27)28)33-24(15)16(2)14-32-20-7-8-21-18(12-20)9-10-29(21)13-23(30)31/h3-12,16H,13-14H2,1-2H3,(H,30,31)
InChIKeyNMHUDZXALTUZRA-UHFFFAOYSA-N
MW473.52 g/mol
LogP6.96
Rot. Bonds7

About 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid

2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid (PubChem CID 10434993) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid
PubChem CID10434993
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(C)COc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C25H22F3NO3S/c1-15-11-22(17-3-5-19(6-4-17)25(26,27)28)33-24(15)16(2)14-32-20-7-8-21-18(12-20)9-10-29(21)13-23(30)31/h3-12,16H,13-14H2,1-2H3,(H,30,31)
InChIKeyNMHUDZXALTUZRA-UHFFFAOYSA-N
XLogP6.96
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid (CID 10434993) is 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(C)COc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid?
The InChIKey is NMHUDZXALTUZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3S/c1-15-11-22(17-3-5-19(6-4-17)25(26,27)28)33-24(15)16(2)14-32-20-7-8-21-18(12-20)9-10-29(21)13-23(30)31/h3-12,16H,13-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid?
2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid has a molecular weight of 473.52 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 10434993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).