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

C48H50IN3O4 — CID 67674955

IUPAC[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1ccc2occ(C3CCN4CCCCC4C3)c2c1.O=C(c1ccc(I)cc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C25H27NO3.C23H23IN2O/c1-28-23-8-3-2-7-20(23)25(27)18-9-10-24-21(15-18)22(16-29-24)17-11-13-26-12-5-4-6-19(26)14-17;24-18-6-3-15(4-7-18)23(27)17-5-8-22-20(13-17)21(14-25-22)16-9-11-26-10-1-2-19(26)12-16/h2-3,7-10,15-17,19H,4-6,11-14H2,1H3;3-8,13-14,16,19,25H,1-2,9-12H2
InChIKeyUMXSIBVCOQBJHX-UHFFFAOYSA-N
MW859.85 g/mol
LogP10.75
Rot. Bonds7

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

[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone (PubChem CID 67674955) has the molecular formula C48H50IN3O4 and a molecular weight of 859.85 g/mol. Its IUPAC name is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone
PubChem CID67674955
Molecular FormulaC48H50IN3O4
Molecular Weight859.85 g/mol
Exact Mass859.28
IUPAC Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1ccc2occ(C3CCN4CCCCC4C3)c2c1.O=C(c1ccc(I)cc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C25H27NO3.C23H23IN2O/c1-28-23-8-3-2-7-20(23)25(27)18-9-10-24-21(15-18)22(16-29-24)17-11-13-26-12-5-4-6-19(26)14-17;24-18-6-3-15(4-7-18)23(27)17-5-8-22-20(13-17)21(14-25-22)16-9-11-26-10-1-2-19(26)12-16/h2-3,7-10,15-17,19H,4-6,11-14H2,1H3;3-8,13-14,16,19,25H,1-2,9-12H2
InChIKeyUMXSIBVCOQBJHX-UHFFFAOYSA-N
XLogP10.75
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.85
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

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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]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone (CID 67674955) is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)c1ccc2occ(C3CCN4CCCCC4C3)c2c1.O=C(c1ccc(I)cc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1.
What is the InChIKey of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone?
The InChIKey is UMXSIBVCOQBJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3.C23H23IN2O/c1-28-23-8-3-2-7-20(23)25(27)18-9-10-24-21(15-18)22(16-29-24)17-11-13-26-12-5-4-6-19(26)14-17;24-18-6-3-15(4-7-18)23(27)17-5-8-22-20(13-17)21(14-25-22)16-9-11-26-10-1-2-19(26)12-16/h2-3,7-10,15-17,19H,4-6,11-14H2,1H3;3-8,13-14,16,19,25H,1-2,9-12H2.
What are the key properties of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone?
[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone has a molecular weight of 859.85 g/mol, XLogP of 10.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(4-iodophenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 67674955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).