N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide

C32H40ClN5O6S — CID 163438599

About N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide

N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide (PubChem CID 163438599) has the molecular formula C32H40ClN5O6S and a molecular weight of 658.22 g/mol. Its IUPAC name is N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide
• PubChem CID: 163438599
• Molecular Formula: C32H40ClN5O6S
• Molecular Weight: 658.22 g/mol
• Exact Mass: 657.24
• IUPAC Name: N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide
• SMILES: CCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OCCCCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CS)cc12
• InChI: InChI=1S/C32H40ClN5O6S/c1-3-25-21(2)38(32(43)22-8-10-23(33)11-9-22)27-13-12-24(16-26(25)27)44-15-7-5-4-6-14-34-28(39)17-35-29(40)18-36-30(41)19-37-31(42)20-45/h8-13,16,45H,3-7,14-15,17-20H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
• InChIKey: MUHUTTYABDFVKM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 147.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.22
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide?

The IUPAC name of N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide (CID 163438599) is N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide.

What is the SMILES notation for N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide?

The canonical SMILES for N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide is CCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OCCCCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CS)cc12.

What is the InChIKey of N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide?

The InChIKey is MUHUTTYABDFVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O6S/c1-3-25-21(2)38(32(43)22-8-10-23(33)11-9-22)27-13-12-24(16-26(25)27)44-15-7-5-4-6-14-34-28(39)17-35-29(40)18-36-30(41)19-37-31(42)20-45/h8-13,16,45H,3-7,14-15,17-20H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42).

What are the key properties of N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide?

N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide has a molecular weight of 658.22 g/mol, XLogP of 3.19, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-(4-chlorobenzoyl)-3-ethyl-2-methylindol-5-yl]oxyhexyl]-2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 163438599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).