[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone

C50H51N3O3 — CID 67671481

IUPAC[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2ccc3occ(C4=CCN5CCCCC5C4)c3c2)c1.Cc1ccccc1C(=O)c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1
InChIInChI=1S/C26H27NO2.C24H24N2O/c1-2-18-6-5-7-20(14-18)26(28)21-9-10-25-23(16-21)24(17-29-25)19-11-13-27-12-4-3-8-22(27)15-19;1-16-5-2-3-7-20(16)24(27)18-8-9-23-21(14-18)22(15-25-23)17-10-12-26-11-4-6-19(26)13-17/h5-7,9-11,14,16-17,22H,2-4,8,12-13,15H2,1H3;2-3,5,7-10,14-15,19,25H,4,6,11-13H2,1H3
InChIKeyCYRCYIGNXVFFRA-UHFFFAOYSA-N
MW741.98 g/mol
LogP10.83
Rot. Bonds7

About [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone

[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone (PubChem CID 67671481) has the molecular formula C50H51N3O3 and a molecular weight of 741.98 g/mol. Its IUPAC name is [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone.

Molecular Properties

Compound Name[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone
PubChem CID67671481
Molecular FormulaC50H51N3O3
Molecular Weight741.98 g/mol
Exact Mass741.39
IUPAC Name[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2ccc3occ(C4=CCN5CCCCC5C4)c3c2)c1.Cc1ccccc1C(=O)c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1
InChIInChI=1S/C26H27NO2.C24H24N2O/c1-2-18-6-5-7-20(14-18)26(28)21-9-10-25-23(16-21)24(17-29-25)19-11-13-27-12-4-3-8-22(27)15-19;1-16-5-2-3-7-20(16)24(27)18-8-9-23-21(14-18)22(15-25-23)17-10-12-26-11-4-6-19(26)13-17/h5-7,9-11,14,16-17,22H,2-4,8,12-13,15H2,1H3;2-3,5,7-10,14-15,19,25H,4,6,11-13H2,1H3
InChIKeyCYRCYIGNXVFFRA-UHFFFAOYSA-N
XLogP10.83
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.98
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone (CID 67671481) is [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)c2ccc3occ(C4=CCN5CCCCC5C4)c3c2)c1.Cc1ccccc1C(=O)c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.
What is the InChIKey of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone?
The InChIKey is CYRCYIGNXVFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2.C24H24N2O/c1-2-18-6-5-7-20(14-18)26(28)21-9-10-25-23(16-21)24(17-29-25)19-11-13-27-12-4-3-8-22(27)15-19;1-16-5-2-3-7-20(16)24(27)18-8-9-23-21(14-18)22(15-25-23)17-10-12-26-11-4-6-19(26)13-17/h5-7,9-11,14,16-17,22H,2-4,8,12-13,15H2,1H3;2-3,5,7-10,14-15,19,25H,4,6,11-13H2,1H3.
What are the key properties of [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone?
[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone has a molecular weight of 741.98 g/mol, XLogP of 10.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-(2-methylphenyl)methanone;[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 67671481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).