1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

C39H48N4O2 — CID 54262527

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (PubChem CID 54262527) has the molecular formula C39H48N4O2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
• PubChem CID: 54262527
• Molecular Formula: C39H48N4O2
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.38
• IUPAC Name: 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
• SMILES: Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNC(C)(C)C=CC(O)c2ccncc2)c1
• InChI: InChI=1S/C39H48N4O2/c1-25-21-26(2)23-28(22-25)36-32(16-20-41-38(3,4)17-13-35(44)27-14-18-40-19-15-27)33-24-29(7-12-34(33)42-36)39(5,6)37(45)43-30-8-9-31(43)11-10-30/h7,12-15,17-19,21-24,30-31,35,41-42,44H,8-11,16,20H2,1-6H3
• InChIKey: REMZCLGKQHIRSS-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one (CID 54262527) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNC(C)(C)C=CC(O)c2ccncc2)c1.

What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

The InChIKey is REMZCLGKQHIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O2/c1-25-21-26(2)23-28(22-25)36-32(16-20-41-38(3,4)17-13-35(44)27-14-18-40-19-15-27)33-24-29(7-12-34(33)42-36)39(5,6)37(45)43-30-8-9-31(43)11-10-30/h7,12-15,17-19,21-24,30-31,35,41-42,44H,8-11,16,20H2,1-6H3.

What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one?

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one has a molecular weight of 604.84 g/mol, XLogP of 7.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 54262527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).