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

C54H63N3O3 — CID 67674513

IUPAC[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone
SMILESCCCCc1ccccc1C(=O)c1ccc2occ(C3CCN4CCCCC4C3)c2c1.CCCc1cccc(C(=O)c2ccc3[nH]cc(C4CCN5CCCC5C4)c3c2)c1
InChIInChI=1S/C28H33NO2.C26H30N2O/c1-2-3-8-20-9-4-5-11-24(20)28(30)22-12-13-27-25(18-22)26(19-31-27)21-14-16-29-15-7-6-10-23(29)17-21;1-2-5-18-6-3-7-20(14-18)26(29)21-9-10-25-23(16-21)24(17-27-25)19-11-13-28-12-4-8-22(28)15-19/h4-5,9,11-13,18-19,21,23H,2-3,6-8,10,14-17H2,1H3;3,6-7,9-10,14,16-17,19,22,27H,2,4-5,8,11-13,15H2,1H3
InChIKeyCBYUEQKBOSUDTH-UHFFFAOYSA-N
MW802.12 g/mol
LogP12.43
Rot. Bonds11

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

[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone (PubChem CID 67674513) has the molecular formula C54H63N3O3 and a molecular weight of 802.12 g/mol. Its IUPAC name is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone.

Molecular Properties

Compound Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone
PubChem CID67674513
Molecular FormulaC54H63N3O3
Molecular Weight802.12 g/mol
Exact Mass801.49
IUPAC Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone
SMILESCCCCc1ccccc1C(=O)c1ccc2occ(C3CCN4CCCCC4C3)c2c1.CCCc1cccc(C(=O)c2ccc3[nH]cc(C4CCN5CCCC5C4)c3c2)c1
InChIInChI=1S/C28H33NO2.C26H30N2O/c1-2-3-8-20-9-4-5-11-24(20)28(30)22-12-13-27-25(18-22)26(19-31-27)21-14-16-29-15-7-6-10-23(29)17-21;1-2-5-18-6-3-7-20(14-18)26(29)21-9-10-25-23(16-21)24(17-27-25)19-11-13-28-12-4-8-22(28)15-19/h4-5,9,11-13,18-19,21,23H,2-3,6-8,10,14-17H2,1H3;3,6-7,9-10,14,16-17,19,22,27H,2,4-5,8,11-13,15H2,1H3
InChIKeyCBYUEQKBOSUDTH-UHFFFAOYSA-N
XLogP12.43
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.12
LogP ≤ 512.43
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]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)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]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone?
The IUPAC name of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone (CID 67674513) is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone.
What is the SMILES notation for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone?
The canonical SMILES for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone is CCCCc1ccccc1C(=O)c1ccc2occ(C3CCN4CCCCC4C3)c2c1.CCCc1cccc(C(=O)c2ccc3[nH]cc(C4CCN5CCCC5C4)c3c2)c1.
What is the InChIKey of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone?
The InChIKey is CBYUEQKBOSUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2.C26H30N2O/c1-2-3-8-20-9-4-5-11-24(20)28(30)22-12-13-27-25(18-22)26(19-31-27)21-14-16-29-15-7-6-10-23(29)17-21;1-2-5-18-6-3-7-20(14-18)26(29)21-9-10-25-23(16-21)24(17-27-25)19-11-13-28-12-4-8-22(28)15-19/h4-5,9,11-13,18-19,21,23H,2-3,6-8,10,14-17H2,1H3;3,6-7,9-10,14,16-17,19,22,27H,2,4-5,8,11-13,15H2,1H3.
What are the key properties of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone?
[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone has a molecular weight of 802.12 g/mol, XLogP of 12.43, 11 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]-(3-propylphenyl)methanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-(2-butylphenyl)methanone is sourced from PubChem (CID 67674513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).