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

C27H25FN2O3 — CID 130440080

IUPAC2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid
SMILESCC1=C(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2C1CC(=O)O
InChIInChI=1S/C27H25FN2O3/c1-16-21(15-25(31)32)20-8-7-19(28)14-22(20)26(16)18-10-12-30(13-11-18)27(33)24-9-6-17-4-2-3-5-23(17)29-24/h2-9,14,18,21H,10-13,15H2,1H3,(H,31,32)
InChIKeyQTVGAAFRWCVTKJ-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.27
Rot. Bonds4

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

2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid (PubChem CID 130440080) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid
PubChem CID130440080
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid
SMILESCC1=C(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2C1CC(=O)O
InChIInChI=1S/C27H25FN2O3/c1-16-21(15-25(31)32)20-8-7-19(28)14-22(20)26(16)18-10-12-30(13-11-18)27(33)24-9-6-17-4-2-3-5-23(17)29-24/h2-9,14,18,21H,10-13,15H2,1H3,(H,31,32)
InChIKeyQTVGAAFRWCVTKJ-UHFFFAOYSA-N
XLogP5.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-fluoroquinolin-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 110485391
(6-fluoroquinolin-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 110464452
(4-fluorophenyl)-[4-(quinoline-2-carbonyl)piperazin-1-yl]methanone
CID 38388017
[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 90589784
[4-(chloromethyl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 63398231
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
N-methyl-N-[1-(quinoline-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 48734257
(4-amino-3-methylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 79868417
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-quinolin-2-ylmethanone
CID 46511035
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
[3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 127247164

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid (CID 130440080) is 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid is CC1=C(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2C1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid?
The InChIKey is QTVGAAFRWCVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-16-21(15-25(31)32)20-8-7-19(28)14-22(20)26(16)18-10-12-30(13-11-18)27(33)24-9-6-17-4-2-3-5-23(17)29-24/h2-9,14,18,21H,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]-1H-inden-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-inden-1-yl]acetic acid has a molecular weight of 444.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 130440080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).