3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid

C26H28Cl2F3N3O3 — CID 44535929

IUPAC3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1CCCNC(=O)c1cccc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27Cl2N3O.C2HF3O2/c1-16-6-2-3-10-29(16)11-5-9-27-24(30)18-8-4-7-17(12-18)22-14-19-13-20(25)21(26)15-23(19)28-22;3-2(4,5)1(6)7/h4,7-8,12-16,28H,2-3,5-6,9-11H2,1H3,(H,27,30);(H,6,7)
InChIKeyWGLYGHRMRQDNDY-UHFFFAOYSA-N
MW558.43 g/mol
LogP6.77
Rot. Bonds6

About 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid

3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44535929) has the molecular formula C26H28Cl2F3N3O3 and a molecular weight of 558.43 g/mol. Its IUPAC name is 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44535929
Molecular FormulaC26H28Cl2F3N3O3
Molecular Weight558.43 g/mol
Exact Mass557.15
IUPAC Name3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1CCCNC(=O)c1cccc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27Cl2N3O.C2HF3O2/c1-16-6-2-3-10-29(16)11-5-9-27-24(30)18-8-4-7-17(12-18)22-14-19-13-20(25)21(26)15-23(19)28-22;3-2(4,5)1(6)7/h4,7-8,12-16,28H,2-3,5-6,9-11H2,1H3,(H,27,30);(H,6,7)
InChIKeyWGLYGHRMRQDNDY-UHFFFAOYSA-N
XLogP6.77
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid (CID 44535929) is 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid is CC1CCCCN1CCCNC(=O)c1cccc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WGLYGHRMRQDNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O.C2HF3O2/c1-16-6-2-3-10-29(16)11-5-9-27-24(30)18-8-4-7-17(12-18)22-14-19-13-20(25)21(26)15-23(19)28-22;3-2(4,5)1(6)7/h4,7-8,12-16,28H,2-3,5-6,9-11H2,1H3,(H,27,30);(H,6,7).
What are the key properties of 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid?
3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.43 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).