[1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C28H32F3N5O4 — CID 155850470

About [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155850470) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155850470
• Molecular Formula: C28H32F3N5O4
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.24
• IUPAC Name: [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COCCn1c(C(=O)N2CCN(c3ccncc3)CC2)cc2c1c1ccccc1n2C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N5O2.C2HF3O2/c1-19(2)31-22-7-5-4-6-21(22)25-23(31)18-24(30(25)16-17-33-3)26(32)29-14-12-28(13-15-29)20-8-10-27-11-9-20;3-2(4,5)1(6)7/h4-11,18-19H,12-17H2,1-3H3;(H,6,7)
• InChIKey: UNHHYLAENRTEHM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155850470) is [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is COCCn1c(C(=O)N2CCN(c3ccncc3)CC2)cc2c1c1ccccc1n2C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is UNHHYLAENRTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.C2HF3O2/c1-19(2)31-22-7-5-4-6-21(22)25-23(31)18-24(30(25)16-17-33-3)26(32)29-14-12-28(13-15-29)20-8-10-27-11-9-20;3-2(4,5)1(6)7/h4-11,18-19H,12-17H2,1-3H3;(H,6,7).

What are the key properties of [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

[1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 559.59 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).