[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone

C47H47BrFN3O3 — CID 67675711

IUPAC[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone
SMILESO=C(c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1)c1ccccc1F.O=C(c1ccc2occ(C3CCN4CCCCC4C3)c2c1)c1ccccc1Br
InChIInChI=1S/C24H24BrNO2.C23H23FN2O/c25-22-7-2-1-6-19(22)24(27)17-8-9-23-20(14-17)21(15-28-23)16-10-12-26-11-4-3-5-18(26)13-16;24-21-6-2-1-5-18(21)23(27)16-7-8-22-19(13-16)20(14-25-22)15-9-11-26-10-3-4-17(26)12-15/h1-2,6-9,14-16,18H,3-5,10-13H2;1-2,5-8,13-15,17,25H,3-4,9-12H2
InChIKeyUERMLQCJLDXGNA-UHFFFAOYSA-N
MW800.81 g/mol
LogP11.04
Rot. Bonds6

About [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone

[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone (PubChem CID 67675711) has the molecular formula C47H47BrFN3O3 and a molecular weight of 800.81 g/mol. Its IUPAC name is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone.

Molecular Properties

Compound Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone
PubChem CID67675711
Molecular FormulaC47H47BrFN3O3
Molecular Weight800.81 g/mol
Exact Mass799.28
IUPAC Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone
SMILESO=C(c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1)c1ccccc1F.O=C(c1ccc2occ(C3CCN4CCCCC4C3)c2c1)c1ccccc1Br
InChIInChI=1S/C24H24BrNO2.C23H23FN2O/c25-22-7-2-1-6-19(22)24(27)17-8-9-23-20(14-17)21(15-28-23)16-10-12-26-11-4-3-5-18(26)13-16;24-21-6-2-1-5-18(21)23(27)16-7-8-22-19(13-16)20(14-25-22)15-9-11-26-10-3-4-17(26)12-15/h1-2,6-9,14-16,18H,3-5,10-13H2;1-2,5-8,13-15,17,25H,3-4,9-12H2
InChIKeyUERMLQCJLDXGNA-UHFFFAOYSA-N
XLogP11.04
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.81
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
The IUPAC name of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone (CID 67675711) is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone.
What is the SMILES notation for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
The canonical SMILES for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone is O=C(c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1)c1ccccc1F.O=C(c1ccc2occ(C3CCN4CCCCC4C3)c2c1)c1ccccc1Br.
What is the InChIKey of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
The InChIKey is UERMLQCJLDXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO2.C23H23FN2O/c25-22-7-2-1-6-19(22)24(27)17-8-9-23-20(14-17)21(15-28-23)16-10-12-26-11-4-3-5-18(26)13-16;24-21-6-2-1-5-18(21)23(27)16-7-8-22-19(13-16)20(14-25-22)15-9-11-26-10-3-4-17(26)12-15/h1-2,6-9,14-16,18H,3-5,10-13H2;1-2,5-8,13-15,17,25H,3-4,9-12H2.
What are the key properties of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone has a molecular weight of 800.81 g/mol, XLogP of 11.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(2-fluorophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone is sourced from PubChem (CID 67675711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).