[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid

C31H28ClF3N2O3 — CID 67570743

IUPAC[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid
SMILESO=C(O)c1ccccc1Cl.O=C(c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N2O.C7H5ClO2/c25-24(26,27)21-6-2-1-5-18(21)23(30)16-7-8-22-19(13-16)20(14-28-22)15-9-11-29-10-3-4-17(29)12-15;8-6-4-2-1-3-5(6)7(9)10/h1-2,5-8,13-15,17,28H,3-4,9-12H2;1-4H,(H,9,10)
InChIKeyPRZXLYXVLKPYOP-UHFFFAOYSA-N
MW569.02 g/mol
LogP7.80
Rot. Bonds4

About [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid

[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid (PubChem CID 67570743) has the molecular formula C31H28ClF3N2O3 and a molecular weight of 569.02 g/mol. Its IUPAC name is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid.

Molecular Properties

Compound Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid
PubChem CID67570743
Molecular FormulaC31H28ClF3N2O3
Molecular Weight569.02 g/mol
Exact Mass568.17
IUPAC Name[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid
SMILESO=C(O)c1ccccc1Cl.O=C(c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N2O.C7H5ClO2/c25-24(26,27)21-6-2-1-5-18(21)23(30)16-7-8-22-19(13-16)20(14-28-22)15-9-11-29-10-3-4-17(29)12-15;8-6-4-2-1-3-5(6)7(9)10/h1-2,5-8,13-15,17,28H,3-4,9-12H2;1-4H,(H,9,10)
InChIKeyPRZXLYXVLKPYOP-UHFFFAOYSA-N
XLogP7.80
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid 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]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid?
The IUPAC name of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid (CID 67570743) is [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid.
What is the SMILES notation for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid?
The canonical SMILES for [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid is O=C(O)c1ccccc1Cl.O=C(c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1)c1ccccc1C(F)(F)F.
What is the InChIKey of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid?
The InChIKey is PRZXLYXVLKPYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O.C7H5ClO2/c25-24(26,27)21-6-2-1-5-18(21)23(30)16-7-8-22-19(13-16)20(14-28-22)15-9-11-29-10-3-4-17(29)12-15;8-6-4-2-1-3-5(6)7(9)10/h1-2,5-8,13-15,17,28H,3-4,9-12H2;1-4H,(H,9,10).
What are the key properties of [3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid?
[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid has a molecular weight of 569.02 g/mol, XLogP of 7.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]-[2-(trifluoromethyl)phenyl]methanone;2-chlorobenzoic acid is sourced from PubChem (CID 67570743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).