N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide

C28H37N3OS — CID 145369042

About N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 145369042) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide
• PubChem CID: 145369042
• Molecular Formula: C28H37N3OS
• Molecular Weight: 463.69 g/mol
• Exact Mass: 463.27
• IUPAC Name: N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide
• SMILES: CCSc1ccc(CNC(=O)c2ccc3c(c2)cc(CN2CCC(C)CC2)n3C(C)C)cc1
• InChI: InChI=1S/C28H37N3OS/c1-5-33-26-9-6-22(7-10-26)18-29-28(32)23-8-11-27-24(16-23)17-25(31(27)20(2)3)19-30-14-12-21(4)13-15-30/h6-11,16-17,20-21H,5,12-15,18-19H2,1-4H3,(H,29,32)
• InChIKey: CIKHJTDQRSHCFI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide?

The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 145369042) is N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide?

The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)cc(CN2CCC(C)CC2)n3C(C)C)cc1.

What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide?

The InChIKey is CIKHJTDQRSHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3OS/c1-5-33-26-9-6-22(7-10-26)18-29-28(32)23-8-11-27-24(16-23)17-25(31(27)20(2)3)19-30-14-12-21(4)13-15-30/h6-11,16-17,20-21H,5,12-15,18-19H2,1-4H3,(H,29,32).

What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide?

N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 463.69 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 145369042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).