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

C35H35ClN4OS — CID 163216037

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

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216037) has the molecular formula C35H35ClN4OS and a molecular weight of 595.21 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-ethyl-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-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 163216037
• Molecular Formula: C35H35ClN4OS
• Molecular Weight: 595.21 g/mol
• Exact Mass: 594.22
• IUPAC Name: 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: CCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C35H35ClN4OS/c1-2-33-34(25-7-11-29(12-8-25)41-30-13-9-28(36)10-14-30)39-35(42-33)26-16-19-40(20-17-26)18-4-3-5-27-23-38-32-15-6-24(22-37)21-31(27)32/h6-15,21,23,26,38H,2-5,16-20H2,1H3
• InChIKey: AKIVVMYBVNRBGA-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.21
LogP ≤ 5	9.37
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-ethyl-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-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216037) is 3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-ethyl-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-ethyl-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-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CCc1sc(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-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is AKIVVMYBVNRBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4OS/c1-2-33-34(25-7-11-29(12-8-25)41-30-13-9-28(36)10-14-30)39-35(42-33)26-16-19-40(20-17-26)18-4-3-5-27-23-38-32-15-6-24(22-37)21-31(27)32/h6-15,21,23,26,38H,2-5,16-20H2,1H3.

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

3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 595.21 g/mol, XLogP of 9.37, 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-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).