1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

C56H57BrN6O3S2 — CID 158627453

About 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (PubChem CID 158627453) has the molecular formula C56H57BrN6O3S2 and a molecular weight of 1006.15 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
• PubChem CID: 158627453
• Molecular Formula: C56H57BrN6O3S2
• Molecular Weight: 1006.15 g/mol
• Exact Mass: 1004.31
• IUPAC Name: 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
• SMILES: CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2c(Br)cccc12.COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
• InChI: InChI=1S/C31H31N3O2S.C25H26BrN3OS/c1-36-27-13-7-11-24-25(30(35)22-9-3-2-4-10-22)21-34(29(24)27)18-8-17-33-19-15-23(16-20-33)31-32-26-12-5-6-14-28(26)37-31;1-17(30)20-16-29(24-19(20)6-4-7-21(24)26)13-5-12-28-14-10-18(11-15-28)25-27-22-8-2-3-9-23(22)31-25/h2-7,9-14,21,23H,8,15-20H2,1H3;2-4,6-9,16,18H,5,10-15H2,1H3
• InChIKey: HYTQMGAJICVDLO-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 85.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.15
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?

The IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (CID 158627453) is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.

What is the SMILES notation for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?

The canonical SMILES for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2c(Br)cccc12.COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12.

What is the InChIKey of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?

The InChIKey is HYTQMGAJICVDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2S.C25H26BrN3OS/c1-36-27-13-7-11-24-25(30(35)22-9-3-2-4-10-22)21-34(29(24)27)18-8-17-33-19-15-23(16-20-33)31-32-26-12-5-6-14-28(26)37-31;1-17(30)20-16-29(24-19(20)6-4-7-21(24)26)13-5-12-28-14-10-18(11-15-28)25-27-22-8-2-3-9-23(22)31-25/h2-7,9-14,21,23H,8,15-20H2,1H3;2-4,6-9,16,18H,5,10-15H2,1H3.

What are the key properties of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone has a molecular weight of 1006.15 g/mol, XLogP of 13.25, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-bromoindol-3-yl]ethanone;[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is sourced from PubChem (CID 158627453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).