(E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C32H35N5O4 — CID 166513152

About (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 166513152) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
• PubChem CID: 166513152
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
• SMILES: COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3ncc(-c4ccc(N5CCN(C(C)=O)CC5)cc4)cc23)cc1OC
• InChI: InChI=1S/C32H35N5O4/c1-21(24-7-11-29(40-3)30(18-24)41-4)35-31(39)12-8-25-19-33-32-28(25)17-26(20-34-32)23-5-9-27(10-6-23)37-15-13-36(14-16-37)22(2)38/h5-12,17-21H,13-16H2,1-4H3,(H,33,34)(H,35,39)/b12-8+/t21-/m1/s1
• InChIKey: MRISVRYPLBZLGW-NBILRRPASA-N
• XLogP: 4.81
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 166513152) is (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc([C@@H](C)NC(=O)/C=C/c2c[nH]c3ncc(-c4ccc(N5CCN(C(C)=O)CC5)cc4)cc23)cc1OC.

What is the InChIKey of (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?

The InChIKey is MRISVRYPLBZLGW-NBILRRPASA-N. The full InChI is InChI=1S/C32H35N5O4/c1-21(24-7-11-29(40-3)30(18-24)41-4)35-31(39)12-8-25-19-33-32-28(25)17-26(20-34-32)23-5-9-27(10-6-23)37-15-13-36(14-16-37)22(2)38/h5-12,17-21H,13-16H2,1-4H3,(H,33,34)(H,35,39)/b12-8+/t21-/m1/s1.

What are the key properties of (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?

(E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 553.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 166513152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).