2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid

C26H24FN3O3 — CID 130422522

IUPAC2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H24FN3O3/c1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22/h2-9,14,18H,10-13,15H2,1H3,(H,31,32)
InChIKeyDUQCAKDCNYRPHG-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.74
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid (PubChem CID 130422522) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid
PubChem CID130422522
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H24FN3O3/c1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22/h2-9,14,18H,10-13,15H2,1H3,(H,31,32)
InChIKeyDUQCAKDCNYRPHG-UHFFFAOYSA-N
XLogP4.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid (CID 130422522) is 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid is Cc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?
The InChIKey is DUQCAKDCNYRPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-16-25(20-14-19(27)7-9-23(20)30(16)15-24(31)32)18-10-12-29(13-11-18)26(33)22-8-6-17-4-2-3-5-21(17)28-22/h2-9,14,18H,10-13,15H2,1H3,(H,31,32).
What are the key properties of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid has a molecular weight of 445.49 g/mol, XLogP of 4.74, 4 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-[1-(quinoline-2-carbonyl)piperidin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 130422522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).