3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile

C36H37ClN4OS — CID 163216056

About 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216056) has the molecular formula C36H37ClN4OS and a molecular weight of 609.24 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 163216056
• Molecular Formula: C36H37ClN4OS
• Molecular Weight: 609.24 g/mol
• Exact Mass: 608.24
• IUPAC Name: 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: CCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C36H37ClN4OS/c1-2-5-34-35(26-8-12-30(13-9-26)42-31-14-10-29(37)11-15-31)40-36(43-34)27-17-20-41(21-18-27)19-4-3-6-28-24-39-33-16-7-25(23-38)22-32(28)33/h7-16,22,24,27,39H,2-6,17-21H2,1H3
• InChIKey: YGVZAFGLYJQHIB-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.24
LogP ≤ 5	9.76
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-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216056) is 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is YGVZAFGLYJQHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4OS/c1-2-5-34-35(26-8-12-30(13-9-26)42-31-14-10-29(37)11-15-31)40-36(43-34)27-17-20-41(21-18-27)19-4-3-6-28-24-39-33-16-7-25(23-38)22-32(28)33/h7-16,22,24,27,39H,2-6,17-21H2,1H3.

What are the key properties of 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 609.24 g/mol, XLogP of 9.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).