1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one

C29H30ClN3O2 — CID 167665606

About 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one

1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one (PubChem CID 167665606) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
• PubChem CID: 167665606
• Molecular Formula: C29H30ClN3O2
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.20
• IUPAC Name: 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(-c2c(-c3ccc(OCCCN(C)C)cc3)[nH]c3nccc(Cl)c23)ccc1C
• InChI: InChI=1S/C29H30ClN3O2/c1-5-23(34)18-22-17-21(8-7-19(22)2)26-27-25(30)13-14-31-29(27)32-28(26)20-9-11-24(12-10-20)35-16-6-15-33(3)4/h5,7-14,17H,1,6,15-16,18H2,2-4H3,(H,31,32)
• InChIKey: SPALSBRADRMDLI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?

The IUPAC name of 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one (CID 167665606) is 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?

The canonical SMILES for 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2c(-c3ccc(OCCCN(C)C)cc3)[nH]c3nccc(Cl)c23)ccc1C.

What is the InChIKey of 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?

The InChIKey is SPALSBRADRMDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-5-23(34)18-22-17-21(8-7-19(22)2)26-27-25(30)13-14-31-29(27)32-28(26)20-9-11-24(12-10-20)35-16-6-15-33(3)4/h5,7-14,17H,1,6,15-16,18H2,2-4H3,(H,31,32).

What are the key properties of 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?

1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 167665606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).