(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide

C32H48N4O4 — CID 69319784

About (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide (PubChem CID 69319784) has the molecular formula C32H48N4O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide
• PubChem CID: 69319784
• Molecular Formula: C32H48N4O4
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.37
• IUPAC Name: (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCC3(N4CCCCC4)CCCC3)c2c1
• InChI: InChI=1S/C32H48N4O4/c1-23(37)12-6-4-7-13-29(31(39)33-22-32(16-8-9-17-32)36-18-10-5-11-19-36)35-30(38)21-26-24(2)34-28-15-14-25(40-3)20-27(26)28/h14-15,20,29,34H,4-13,16-19,21-22H2,1-3H3,(H,33,39)(H,35,38)/t29-/m0/s1
• InChIKey: IYNKOCATOPBZGR-LJAQVGFWSA-N
• XLogP: 4.97
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide?

The IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide (CID 69319784) is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide.

What is the SMILES notation for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide?

The canonical SMILES for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCC3(N4CCCCC4)CCCC3)c2c1.

What is the InChIKey of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide?

The InChIKey is IYNKOCATOPBZGR-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H48N4O4/c1-23(37)12-6-4-7-13-29(31(39)33-22-32(16-8-9-17-32)36-18-10-5-11-19-36)35-30(38)21-26-24(2)34-28-15-14-25(40-3)20-27(26)28/h14-15,20,29,34H,4-13,16-19,21-22H2,1-3H3,(H,33,39)(H,35,38)/t29-/m0/s1.

What are the key properties of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide?

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide has a molecular weight of 552.76 g/mol, XLogP of 4.97, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide is sourced from PubChem (CID 69319784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).