2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid

C33H41N3O4 — CID 170975678

About 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid

2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid (PubChem CID 170975678) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid
• PubChem CID: 170975678
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid
• SMILES: CCCCC1CC2(CCN(Cc3c(OC)cc(C)c4[nH]ccc34)[C@H](c3ccc(C(=O)/N=C(\C)C(=O)O)cc3)C2)C1
• InChI: InChI=1S/C33H41N3O4/c1-5-6-7-23-17-33(18-23)13-15-36(20-27-26-12-14-34-30(26)21(2)16-29(27)40-4)28(19-33)24-8-10-25(11-9-24)31(37)35-22(3)32(38)39/h8-12,14,16,23,28,34H,5-7,13,15,17-20H2,1-4H3,(H,38,39)/b35-22+/t23?,28-,33?/m0/s1
• InChIKey: TYCWIFCOFVOSPF-QCWUQBJFSA-N
• XLogP: 7.09
• TPSA: 94.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid?

The IUPAC name of 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid (CID 170975678) is 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid.

What is the SMILES notation for 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid?

The canonical SMILES for 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid is CCCCC1CC2(CCN(Cc3c(OC)cc(C)c4[nH]ccc34)[C@H](c3ccc(C(=O)/N=C(\C)C(=O)O)cc3)C2)C1.

What is the InChIKey of 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid?

The InChIKey is TYCWIFCOFVOSPF-QCWUQBJFSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-5-6-7-23-17-33(18-23)13-15-36(20-27-26-12-14-34-30(26)21(2)16-29(27)40-4)28(19-33)24-8-10-25(11-9-24)31(37)35-22(3)32(38)39/h8-12,14,16,23,28,34H,5-7,13,15,17-20H2,1-4H3,(H,38,39)/b35-22+/t23?,28-,33?/m0/s1.

What are the key properties of 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid?

2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid has a molecular weight of 543.71 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6S)-2-butyl-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]iminopropanoic acid is sourced from PubChem (CID 170975678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).