3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile

C25H24N4OS — CID 10202848

About 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile

3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile (PubChem CID 10202848) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
• PubChem CID: 10202848
• Molecular Formula: C25H24N4OS
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.17
• IUPAC Name: 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
• SMILES: Cc1nc2cc(OCCCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)ccc2s1
• InChI: InChI=1S/C25H24N4OS/c1-17-28-24-14-20(4-6-25(24)31-17)30-12-2-9-29-10-7-19(8-11-29)22-16-27-23-5-3-18(15-26)13-21(22)23/h3-7,13-14,16,27H,2,8-12H2,1H3
• InChIKey: FIOVEWQIJGTAMM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile (CID 10202848) is 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile is Cc1nc2cc(OCCCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)ccc2s1.

What is the InChIKey of 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?

The InChIKey is FIOVEWQIJGTAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-17-28-24-14-20(4-6-25(24)31-17)30-12-2-9-29-10-7-19(8-11-29)22-16-27-23-5-3-18(15-26)13-21(22)23/h3-7,13-14,16,27H,2,8-12H2,1H3.

What are the key properties of 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?

3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile has a molecular weight of 428.56 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).