9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid

C30H36N2O5 — CID 25205294

About 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid

9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid (PubChem CID 25205294) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid.

Molecular Properties

• Compound Name: 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
• PubChem CID: 25205294
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
• SMILES: CC(C)Oc1ccc(C#CCCCCCCC(=O)O)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C30H36N2O5/c1-21(2)37-28-16-15-22(11-7-5-3-4-6-8-14-29(34)35)17-26(28)30(36)32-24(20-33)18-23-19-31-27-13-10-9-12-25(23)27/h9-10,12-13,15-17,19,21,24,31,33H,3-6,8,14,18,20H2,1-2H3,(H,32,36)(H,34,35)/t24-/m1/s1
• InChIKey: SMIWMQQYNNYTOC-XMMPIXPASA-N
• XLogP: 5.07
• TPSA: 111.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid?

The IUPAC name of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid (CID 25205294) is 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid.

What is the SMILES notation for 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid?

The canonical SMILES for 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid is CC(C)Oc1ccc(C#CCCCCCCC(=O)O)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid?

The InChIKey is SMIWMQQYNNYTOC-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36N2O5/c1-21(2)37-28-16-15-22(11-7-5-3-4-6-8-14-29(34)35)17-26(28)30(36)32-24(20-33)18-23-19-31-27-13-10-9-12-25(23)27/h9-10,12-13,15-17,19,21,24,31,33H,3-6,8,14,18,20H2,1-2H3,(H,32,36)(H,34,35)/t24-/m1/s1.

What are the key properties of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid?

9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid has a molecular weight of 504.63 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid is sourced from PubChem (CID 25205294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).