N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C31H32ClN5O2 — CID 167207637

About N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 167207637) has the molecular formula C31H32ClN5O2 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 167207637
• Molecular Formula: C31H32ClN5O2
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cccc(CN4CCN(CC(C)=O)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C
• InChI: InChI=1S/C31H32ClN5O2/c1-4-27(39)34-26-17-23(9-8-20(26)2)28-29-25(32)10-11-33-31(29)35-30(28)24-7-5-6-22(16-24)19-37-14-12-36(13-15-37)18-21(3)38/h4-11,16-17H,1,12-15,18-19H2,2-3H3,(H,33,35)(H,34,39)
• InChIKey: WVXOQWVMLRUYLH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 167207637) is N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cccc(CN4CCN(CC(C)=O)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C.

What is the InChIKey of N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is WVXOQWVMLRUYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2/c1-4-27(39)34-26-17-23(9-8-20(26)2)28-29-25(32)10-11-33-31(29)35-30(28)24-7-5-6-22(16-24)19-37-14-12-36(13-15-37)18-21(3)38/h4-11,16-17H,1,12-15,18-19H2,2-3H3,(H,33,35)(H,34,39).

What are the key properties of N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 542.08 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 167207637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).