2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid

C23H24FN3O3 — CID 130422447

IUPAC2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3ccccn3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H24FN3O3/c1-14-22(18-12-16(24)7-10-20(18)27(14)13-21(28)29)15-5-8-17(9-6-15)26-23(30)19-4-2-3-11-25-19/h2-4,7,10-12,15,17H,5-6,8-9,13H2,1H3,(H,26,30)(H,28,29)
InChIKeyWDXKJJJUMVXPAD-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.02
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (PubChem CID 130422447) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
PubChem CID130422447
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3ccccn3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H24FN3O3/c1-14-22(18-12-16(24)7-10-20(18)27(14)13-21(28)29)15-5-8-17(9-6-15)26-23(30)19-4-2-3-11-25-19/h2-4,7,10-12,15,17H,5-6,8-9,13H2,1H3,(H,26,30)(H,28,29)
InChIKeyWDXKJJJUMVXPAD-UHFFFAOYSA-N
XLogP4.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
CID 130422471
methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate
CID 130422546
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
CID 145030258
N-[4-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
CID 167956409
2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
CID 130433697
2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
CID 130433688
methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
CID 130422541
2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
CID 146667423
methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
CID 130433721
N-(4-methylcyclohexyl)pyridine-2-carboxamide
CID 24633709

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (CID 130422447) is 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is Cc1c(C2CCC(NC(=O)c3ccccn3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The InChIKey is WDXKJJJUMVXPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-14-22(18-12-16(24)7-10-20(18)27(14)13-21(28)29)15-5-8-17(9-6-15)26-23(30)19-4-2-3-11-25-19/h2-4,7,10-12,15,17H,5-6,8-9,13H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is sourced from PubChem (CID 130422447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).