2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone

C29H29N5O2S — CID 15411583

About 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone (PubChem CID 15411583) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 15411583
• Molecular Formula: C29H29N5O2S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone
• SMILES: NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(-c5nc6ccccc6s5)cc4)CC3)cc12
• InChI: InChI=1S/C29H29N5O2S/c30-12-11-21-18-31-25-10-9-23(17-24(21)25)36-19-28(35)34-15-13-33(14-16-34)22-7-5-20(6-8-22)29-32-26-3-1-2-4-27(26)37-29/h1-10,17-18,31H,11-16,19,30H2
• InChIKey: CBCLEFNZKRTRDG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 87.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone (CID 15411583) is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone is NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(-c5nc6ccccc6s5)cc4)CC3)cc12.

What is the InChIKey of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone?

The InChIKey is CBCLEFNZKRTRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c30-12-11-21-18-31-25-10-9-23(17-24(21)25)36-19-28(35)34-15-13-33(14-16-34)22-7-5-20(6-8-22)29-32-26-3-1-2-4-27(26)37-29/h1-10,17-18,31H,11-16,19,30H2.

What are the key properties of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone?

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 511.65 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 15411583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).