3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

C32H36N4O4 — CID 141426575

About 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (PubChem CID 141426575) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
• PubChem CID: 141426575
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCC4c5ccccc5NC4O)CC3)C2=O)c1
• InChI: InChI=1S/C32H36N4O4/c37-29-27(26-12-4-5-14-28(26)33-29)13-7-17-34-18-15-32(16-19-34)31(40)35(22-36(32)25-10-2-1-3-11-25)21-23-8-6-9-24(20-23)30(38)39/h1-6,8-12,14,20,27,29,33,37H,7,13,15-19,21-22H2,(H,38,39)
• InChIKey: JBWOZJAMLAMZCQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The IUPAC name of 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (CID 141426575) is 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCC4c5ccccc5NC4O)CC3)C2=O)c1.

What is the InChIKey of 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The InChIKey is JBWOZJAMLAMZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c37-29-27(26-12-4-5-14-28(26)33-29)13-7-17-34-18-15-32(16-19-34)31(40)35(22-36(32)25-10-2-1-3-11-25)21-23-8-6-9-24(20-23)30(38)39/h1-6,8-12,14,20,27,29,33,37H,7,13,15-19,21-22H2,(H,38,39).

What are the key properties of 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid has a molecular weight of 540.66 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-[3-(2-hydroxy-2,3-dihydro-1H-indol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 141426575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).