2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid

C27H24FN3O3 — CID 130440079

IUPAC2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CC3CC2CN3C(=O)c2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C27H24FN3O3/c1-15-26(21-11-18(28)7-9-24(21)30(15)14-25(32)33)20-12-19-10-17(20)13-31(19)27(34)23-8-6-16-4-2-3-5-22(16)29-23/h2-9,11,17,19-20H,10,12-14H2,1H3,(H,32,33)
InChIKeyYCLJNHCBYVMKDX-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.74
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid (PubChem CID 130440079) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid
PubChem CID130440079
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CC3CC2CN3C(=O)c2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C27H24FN3O3/c1-15-26(21-11-18(28)7-9-24(21)30(15)14-25(32)33)20-12-19-10-17(20)13-31(19)27(34)23-8-6-16-4-2-3-5-22(16)29-23/h2-9,11,17,19-20H,10,12-14H2,1H3,(H,32,33)
InChIKeyYCLJNHCBYVMKDX-UHFFFAOYSA-N
XLogP4.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
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-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid (CID 130440079) is 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid is Cc1c(C2CC3CC2CN3C(=O)c2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid?
The InChIKey is YCLJNHCBYVMKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-15-26(21-11-18(28)7-9-24(21)30(15)14-25(32)33)20-12-19-10-17(20)13-31(19)27(34)23-8-6-16-4-2-3-5-22(16)29-23/h2-9,11,17,19-20H,10,12-14H2,1H3,(H,32,33).
What are the key properties of 2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid has a molecular weight of 457.51 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-[2-(quinoline-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 130440079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).