1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid

C48H61N3O7 — CID 67671212

IUPAC1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid
SMILESCC(C)C(=O)c1ccc2occ(C3=CCN4CCCCC4C3)c2c1.CCC(=O)c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.O=C(O)CCCCCCC(=O)O
InChIInChI=1S/C21H25NO2.C19H22N2O.C8H14O4/c1-14(2)21(23)16-6-7-20-18(12-16)19(13-24-20)15-8-10-22-9-4-3-5-17(22)11-15;1-2-19(22)14-5-6-18-16(11-14)17(12-20-18)13-7-9-21-8-3-4-15(21)10-13;9-7(10)5-3-1-2-4-6-8(11)12/h6-8,12-14,17H,3-5,9-11H2,1-2H3;5-7,11-12,15,20H,2-4,8-10H2,1H3;1-6H2,(H,9,10)(H,11,12)
InChIKeyIDTNDWLILLUCQV-UHFFFAOYSA-N
MW792.03 g/mol
LogP10.42
Rot. Bonds13

About 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid

1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid (PubChem CID 67671212) has the molecular formula C48H61N3O7 and a molecular weight of 792.03 g/mol. Its IUPAC name is 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid.

Molecular Properties

Compound Name1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid
PubChem CID67671212
Molecular FormulaC48H61N3O7
Molecular Weight792.03 g/mol
Exact Mass791.45
IUPAC Name1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid
SMILESCC(C)C(=O)c1ccc2occ(C3=CCN4CCCCC4C3)c2c1.CCC(=O)c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.O=C(O)CCCCCCC(=O)O
InChIInChI=1S/C21H25NO2.C19H22N2O.C8H14O4/c1-14(2)21(23)16-6-7-20-18(12-16)19(13-24-20)15-8-10-22-9-4-3-5-17(22)11-15;1-2-19(22)14-5-6-18-16(11-14)17(12-20-18)13-7-9-21-8-3-4-15(21)10-13;9-7(10)5-3-1-2-4-6-8(11)12/h6-8,12-14,17H,3-5,9-11H2,1-2H3;5-7,11-12,15,20H,2-4,8-10H2,1H3;1-6H2,(H,9,10)(H,11,12)
InChIKeyIDTNDWLILLUCQV-UHFFFAOYSA-N
XLogP10.42
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.03
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid?
The IUPAC name of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid (CID 67671212) is 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid.
What is the SMILES notation for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid?
The canonical SMILES for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid is CC(C)C(=O)c1ccc2occ(C3=CCN4CCCCC4C3)c2c1.CCC(=O)c1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.O=C(O)CCCCCCC(=O)O.
What is the InChIKey of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid?
The InChIKey is IDTNDWLILLUCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C19H22N2O.C8H14O4/c1-14(2)21(23)16-6-7-20-18(12-16)19(13-24-20)15-8-10-22-9-4-3-5-17(22)11-15;1-2-19(22)14-5-6-18-16(11-14)17(12-20-18)13-7-9-21-8-3-4-15(21)10-13;9-7(10)5-3-1-2-4-6-8(11)12/h6-8,12-14,17H,3-5,9-11H2,1-2H3;5-7,11-12,15,20H,2-4,8-10H2,1H3;1-6H2,(H,9,10)(H,11,12).
What are the key properties of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid?
1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid has a molecular weight of 792.03 g/mol, XLogP of 10.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid is sourced from PubChem (CID 67671212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).