1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid

C34H38N2O3 — CID 67570705

IUPAC1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.O=C(CCCc1ccccc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C26H30N2O.C8H8O2/c29-26(10-4-8-19-6-2-1-3-7-19)21-11-12-25-23(17-21)24(18-27-25)20-13-15-28-14-5-9-22(28)16-20;1-6-2-4-7(5-3-6)8(9)10/h1-3,6-7,11-12,17-18,20,22,27H,4-5,8-10,13-16H2;2-5H,1H3,(H,9,10)
InChIKeySCWYYJBLIJFKCR-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.41
Rot. Bonds7

About 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid

1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid (PubChem CID 67570705) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid.

Molecular Properties

Compound Name1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid
PubChem CID67570705
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Name1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.O=C(CCCc1ccccc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C26H30N2O.C8H8O2/c29-26(10-4-8-19-6-2-1-3-7-19)21-11-12-25-23(17-21)24(18-27-25)20-13-15-28-14-5-9-22(28)16-20;1-6-2-4-7(5-3-6)8(9)10/h1-3,6-7,11-12,17-18,20,22,27H,4-5,8-10,13-16H2;2-5H,1H3,(H,9,10)
InChIKeySCWYYJBLIJFKCR-UHFFFAOYSA-N
XLogP7.41
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid?
The IUPAC name of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid (CID 67570705) is 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid.
What is the SMILES notation for 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid?
The canonical SMILES for 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1.O=C(CCCc1ccccc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1.
What is the InChIKey of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid?
The InChIKey is SCWYYJBLIJFKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O.C8H8O2/c29-26(10-4-8-19-6-2-1-3-7-19)21-11-12-25-23(17-21)24(18-27-25)20-13-15-28-14-5-9-22(28)16-20;1-6-2-4-7(5-3-6)8(9)10/h1-3,6-7,11-12,17-18,20,22,27H,4-5,8-10,13-16H2;2-5H,1H3,(H,9,10).
What are the key properties of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid?
1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid has a molecular weight of 522.69 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid is sourced from PubChem (CID 67570705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).