2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid

C41H33F2N5O5 — CID 158810185

IUPAC2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3cccc(O)c3n2)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cnc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H17FN2O3.C20H16FN3O2/c1-12-16(10-15-7-5-13-3-2-4-19(25)21(13)23-15)17-9-14(22)6-8-18(17)24(12)11-20(26)27;1-12-15(9-14-10-22-17-4-2-3-5-18(17)23-14)16-8-13(21)6-7-19(16)24(12)11-20(25)26/h2-9,25H,10-11H2,1H3,(H,26,27);2-8,10H,9,11H2,1H3,(H,25,26)
InChIKeyIUOUPSJEJFPOKD-UHFFFAOYSA-N
MW713.74 g/mol
LogP7.73
Rot. Bonds8

About 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid

2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid (PubChem CID 158810185) has the molecular formula C41H33F2N5O5 and a molecular weight of 713.74 g/mol. Its IUPAC name is 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid
PubChem CID158810185
Molecular FormulaC41H33F2N5O5
Molecular Weight713.74 g/mol
Exact Mass713.24
IUPAC Name2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3cccc(O)c3n2)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cnc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H17FN2O3.C20H16FN3O2/c1-12-16(10-15-7-5-13-3-2-4-19(25)21(13)23-15)17-9-14(22)6-8-18(17)24(12)11-20(26)27;1-12-15(9-14-10-22-17-4-2-3-5-18(17)23-14)16-8-13(21)6-7-19(16)24(12)11-20(25)26/h2-9,25H,10-11H2,1H3,(H,26,27);2-8,10H,9,11H2,1H3,(H,25,26)
InChIKeyIUOUPSJEJFPOKD-UHFFFAOYSA-N
XLogP7.73
TPSA143.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.74
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid (CID 158810185) is 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid is Cc1c(Cc2ccc3cccc(O)c3n2)c2cc(F)ccc2n1CC(=O)O.Cc1c(Cc2cnc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid?
The InChIKey is IUOUPSJEJFPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3.C20H16FN3O2/c1-12-16(10-15-7-5-13-3-2-4-19(25)21(13)23-15)17-9-14(22)6-8-18(17)24(12)11-20(26)27;1-12-15(9-14-10-22-17-4-2-3-5-18(17)23-14)16-8-13(21)6-7-19(16)24(12)11-20(25)26/h2-9,25H,10-11H2,1H3,(H,26,27);2-8,10H,9,11H2,1H3,(H,25,26).
What are the key properties of 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid?
2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid has a molecular weight of 713.74 g/mol, XLogP of 7.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 158810185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).