2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid

C20H18F4N2O3 — CID 90655037

IUPAC2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid
SMILESCc1c(-c2ccc(OCCCC(F)(F)F)nc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H18F4N2O3/c1-12-19(15-9-14(21)4-5-16(15)26(12)11-18(27)28)13-3-6-17(25-10-13)29-8-2-7-20(22,23)24/h3-6,9-10H,2,7-8,11H2,1H3,(H,27,28)
InChIKeyNYAKGTZHXXIUBN-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.96
Rot. Bonds7

About 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid (PubChem CID 90655037) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid
PubChem CID90655037
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid
SMILESCc1c(-c2ccc(OCCCC(F)(F)F)nc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H18F4N2O3/c1-12-19(15-9-14(21)4-5-16(15)26(12)11-18(27)28)13-3-6-17(25-10-13)29-8-2-7-20(22,23)24/h3-6,9-10H,2,7-8,11H2,1H3,(H,27,28)
InChIKeyNYAKGTZHXXIUBN-UHFFFAOYSA-N
XLogP4.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid (CID 90655037) is 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid is Cc1c(-c2ccc(OCCCC(F)(F)F)nc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid?
The InChIKey is NYAKGTZHXXIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3/c1-12-19(15-9-14(21)4-5-16(15)26(12)11-18(27)28)13-3-6-17(25-10-13)29-8-2-7-20(22,23)24/h3-6,9-10H,2,7-8,11H2,1H3,(H,27,28).
What are the key properties of 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid has a molecular weight of 410.37 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]indol-1-yl]acetic acid is sourced from PubChem (CID 90655037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).