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

C30H31ClN4O — CID 167602492

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

1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one (PubChem CID 167602492) has the molecular formula C30H31ClN4O and a molecular weight of 499.06 g/mol. Its IUPAC name is 1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
• PubChem CID: 167602492
• Molecular Formula: C30H31ClN4O
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(Cl)c(C)c23)ccc1C
• InChI: InChI=1S/C30H31ClN4O/c1-5-25(36)17-23-16-22(7-6-19(23)2)28-27-20(3)26(31)18-32-30(27)33-29(28)21-8-10-24(11-9-21)35-14-12-34(4)13-15-35/h5-11,16,18H,1,12-15,17H2,2-4H3,(H,32,33)
• InChIKey: JXUBOVBRQRAOGA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one (CID 167602492) is 1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one.

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

The canonical SMILES for 1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(Cl)c(C)c23)ccc1C.

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

The InChIKey is JXUBOVBRQRAOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O/c1-5-25(36)17-23-16-22(7-6-19(23)2)28-27-20(3)26(31)18-32-30(27)33-29(28)21-8-10-24(11-9-21)35-14-12-34(4)13-15-35/h5-11,16,18H,1,12-15,17H2,2-4H3,(H,32,33).

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

1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one has a molecular weight of 499.06 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 167602492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).