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

C36H37ClN4OS — CID 163216038

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

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216038) 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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 163216038
• Molecular Formula: C36H37ClN4OS
• Molecular Weight: 609.24 g/mol
• Exact Mass: 608.24
• IUPAC Name: 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: CC(C)c1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C36H37ClN4OS/c1-24(2)35-34(26-7-11-30(12-8-26)42-31-13-9-29(37)10-14-31)40-36(43-35)27-16-19-41(20-17-27)18-4-3-5-28-23-39-33-15-6-25(22-38)21-32(28)33/h6-15,21,23-24,27,39H,3-5,16-20H2,1-2H3
• InChIKey: HMIRJADMDOQVJR-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.24
LogP ≤ 5	9.93
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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216038) is 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CC(C)c1sc(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-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is HMIRJADMDOQVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4OS/c1-24(2)35-34(26-7-11-30(12-8-26)42-31-13-9-29(37)10-14-31)40-36(43-35)27-16-19-41(20-17-27)18-4-3-5-28-23-39-33-15-6-25(22-38)21-32(28)33/h6-15,21,23-24,27,39H,3-5,16-20H2,1-2H3.

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

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 609.24 g/mol, XLogP of 9.93, 10 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-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).