3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one

C29H28F2N2O — CID 42802339

IUPAC3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3c4ccc(F)cc4CCC3C)c3cccc(F)c3)c[nH]c12
InChIInChI=1S/C29H28F2N2O/c1-3-19-6-5-9-24-26(17-32-29(19)24)25(20-7-4-8-22(30)14-20)16-28(34)33-18(2)10-11-21-15-23(31)12-13-27(21)33/h4-9,12-15,17-18,25,32H,3,10-11,16H2,1-2H3
InChIKeyOXIAJCAEEHDVOP-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.90
Rot. Bonds5

About 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one

3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one (PubChem CID 42802339) has the molecular formula C29H28F2N2O and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one
PubChem CID42802339
Molecular FormulaC29H28F2N2O
Molecular Weight458.55 g/mol
Exact Mass458.22
IUPAC Name3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3c4ccc(F)cc4CCC3C)c3cccc(F)c3)c[nH]c12
InChIInChI=1S/C29H28F2N2O/c1-3-19-6-5-9-24-26(17-32-29(19)24)25(20-7-4-8-22(30)14-20)16-28(34)33-18(2)10-11-21-15-23(31)12-13-27(21)33/h4-9,12-15,17-18,25,32H,3,10-11,16H2,1-2H3
InChIKeyOXIAJCAEEHDVOP-UHFFFAOYSA-N
XLogP6.90
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one (CID 42802339) is 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one is CCc1cccc2c(C(CC(=O)N3c4ccc(F)cc4CCC3C)c3cccc(F)c3)c[nH]c12.
What is the InChIKey of 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one?
The InChIKey is OXIAJCAEEHDVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O/c1-3-19-6-5-9-24-26(17-32-29(19)24)25(20-7-4-8-22(30)14-20)16-28(34)33-18(2)10-11-21-15-23(31)12-13-27(21)33/h4-9,12-15,17-18,25,32H,3,10-11,16H2,1-2H3.
What are the key properties of 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one?
3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one has a molecular weight of 458.55 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 42802339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).