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

C27H26FN3O3 — CID 130422449

IUPAC2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C27H26FN3O3/c1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23/h2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33)
InChIKeyYKUFGKMZVXMHCG-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.18
Rot. Bonds5

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

2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (PubChem CID 130422449) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
PubChem CID130422449
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C27H26FN3O3/c1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23/h2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33)
InChIKeyYKUFGKMZVXMHCG-UHFFFAOYSA-N
XLogP5.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (CID 130422449) is 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is Cc1c(C2CCC(NC(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The InChIKey is YKUFGKMZVXMHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-16-26(21-14-19(28)9-13-24(21)31(16)15-25(32)33)18-6-10-20(11-7-18)29-27(34)23-12-8-17-4-2-3-5-22(17)30-23/h2-5,8-9,12-14,18,20H,6-7,10-11,15H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[4-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 5.18, 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-(quinoline-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is sourced from PubChem (CID 130422449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).