N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide

C41H44N4O3 — CID 16739367

About N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide

N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide (PubChem CID 16739367) has the molecular formula C41H44N4O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide
• PubChem CID: 16739367
• Molecular Formula: C41H44N4O3
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.34
• IUPAC Name: N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide
• SMILES: Cc1c([C@H](C)NC(=O)Cc2c(-c3ccccc3)[nH]c3ccccc23)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
• InChI: InChI=1S/C41H44N4O3/c1-28-35-25-32(46)17-20-38(35)45(27-30-15-18-33(19-16-30)48-24-23-44-21-9-4-10-22-44)41(28)29(2)42-39(47)26-36-34-13-7-8-14-37(34)43-40(36)31-11-5-3-6-12-31/h3,5-8,11-20,25,29,43,46H,4,9-10,21-24,26-27H2,1-2H3,(H,42,47)/t29-/m0/s1
• InChIKey: GEKOXTKXWRGFMQ-LJAQVGFWSA-N
• XLogP: 8.14
• TPSA: 82.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide (CID 16739367) is N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide is Cc1c([C@H](C)NC(=O)Cc2c(-c3ccccc3)[nH]c3ccccc23)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12.

What is the InChIKey of N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide?

The InChIKey is GEKOXTKXWRGFMQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C41H44N4O3/c1-28-35-25-32(46)17-20-38(35)45(27-30-15-18-33(19-16-30)48-24-23-44-21-9-4-10-22-44)41(28)29(2)42-39(47)26-36-34-13-7-8-14-37(34)43-40(36)31-11-5-3-6-12-31/h3,5-8,11-20,25,29,43,46H,4,9-10,21-24,26-27H2,1-2H3,(H,42,47)/t29-/m0/s1.

What are the key properties of N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide?

N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide has a molecular weight of 640.83 g/mol, XLogP of 8.14, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-hydroxy-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]ethyl]-2-(2-phenyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 16739367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).