2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid

C24H22F3N3O3 — CID 11590640

IUPAC2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C24H22F3N3O3/c1-29-19(13-21(28-29)16-4-7-18(8-5-16)24(25,26)27)3-2-12-33-20-9-6-17-10-11-30(15-23(31)32)22(17)14-20/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)
InChIKeySDBFZAQFWWMVHN-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.16
Rot. Bonds8

About 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid

2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid (PubChem CID 11590640) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid
PubChem CID11590640
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C24H22F3N3O3/c1-29-19(13-21(28-29)16-4-7-18(8-5-16)24(25,26)27)3-2-12-33-20-9-6-17-10-11-30(15-23(31)32)22(17)14-20/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)
InChIKeySDBFZAQFWWMVHN-UHFFFAOYSA-N
XLogP5.16
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid (CID 11590640) is 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid is Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCCOc1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid?
The InChIKey is SDBFZAQFWWMVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-29-19(13-21(28-29)16-4-7-18(8-5-16)24(25,26)27)3-2-12-33-20-9-6-17-10-11-30(15-23(31)32)22(17)14-20/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32).
What are the key properties of 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid?
2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid has a molecular weight of 457.45 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11590640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).