2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C37H28F5N3O — CID 172890513

IUPAC2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)N1CCc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2C1
InChIInChI=1S/C37H28F5N3O/c1-22-30(19-29-11-8-23-4-2-3-5-34(23)43-29)31-18-28(38)10-13-35(31)45(22)21-36(46)44-15-14-26-16-24(6-7-27(26)20-44)25-9-12-33(39)32(17-25)37(40,41)42/h2-13,16-18H,14-15,19-21H2,1H3
InChIKeyLZQUREUWHAWXCK-UHFFFAOYSA-N
MW625.64 g/mol
LogP8.64
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 172890513) has the molecular formula C37H28F5N3O and a molecular weight of 625.64 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID172890513
Molecular FormulaC37H28F5N3O
Molecular Weight625.64 g/mol
Exact Mass625.22
IUPAC Name2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)N1CCc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2C1
InChIInChI=1S/C37H28F5N3O/c1-22-30(19-29-11-8-23-4-2-3-5-34(23)43-29)31-18-28(38)10-13-35(31)45(22)21-36(46)44-15-14-26-16-24(6-7-27(26)20-44)25-9-12-33(39)32(17-25)37(40,41)42/h2-13,16-18H,14-15,19-21H2,1H3
InChIKeyLZQUREUWHAWXCK-UHFFFAOYSA-N
XLogP8.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 172890513) is 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)N1CCc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2C1.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is LZQUREUWHAWXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F5N3O/c1-22-30(19-29-11-8-23-4-2-3-5-34(23)43-29)31-18-28(38)10-13-35(31)45(22)21-36(46)44-15-14-26-16-24(6-7-27(26)20-44)25-9-12-33(39)32(17-25)37(40,41)42/h2-13,16-18H,14-15,19-21H2,1H3.
What are the key properties of 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 625.64 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 172890513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).