[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid

C24H26F3N3O3 — CID 10139526

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O.C2HF3O2/c1-24-15-20(19-7-2-3-8-21(19)24)22(26)25-11-9-17(10-12-25)18-6-4-5-16(13-18)14-23;3-2(4,5)1(6)7/h2-8,13,15,17H,9-12,14,23H2,1H3;(H,6,7)
InChIKeySDXRQZKFUGAQCY-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.29
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 10139526) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID10139526
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O.C2HF3O2/c1-24-15-20(19-7-2-3-8-21(19)24)22(26)25-11-9-17(10-12-25)18-6-4-5-16(13-18)14-23;3-2(4,5)1(6)7/h2-8,13,15,17H,9-12,14,23H2,1H3;(H,6,7)
InChIKeySDXRQZKFUGAQCY-UHFFFAOYSA-N
XLogP4.29
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 10139526) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SDXRQZKFUGAQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.C2HF3O2/c1-24-15-20(19-7-2-3-8-21(19)24)22(26)25-11-9-17(10-12-25)18-6-4-5-16(13-18)14-23;3-2(4,5)1(6)7/h2-8,13,15,17H,9-12,14,23H2,1H3;(H,6,7).
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10139526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).