1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid

C28H34F3N3O5 — CID 134231025

About 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid

1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 134231025) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 134231025
• Molecular Formula: C28H34F3N3O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.25
• IUPAC Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid
• SMILES: CCNCC(=O)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N3O3.C2HF3O2/c1-5-27-16-25(30)29-12-10-18(11-13-29)19-6-8-22-21(14-19)17(2)26(28-22)20-7-9-23(31-3)24(15-20)32-4;3-2(4,5)1(6)7/h6-9,14-15,18,27-28H,5,10-13,16H2,1-4H3;(H,6,7)
• InChIKey: ZSGZQTKLPVRUSW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid (CID 134231025) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid is CCNCC(=O)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZSGZQTKLPVRUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.C2HF3O2/c1-5-27-16-25(30)29-12-10-18(11-13-29)19-6-8-22-21(14-19)17(2)26(28-22)20-7-9-23(31-3)24(15-20)32-4;3-2(4,5)1(6)7/h6-9,14-15,18,27-28H,5,10-13,16H2,1-4H3;(H,6,7).

What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid?

1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 549.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134231025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).