(E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide

C29H30FN5O3 — CID 170075998

About (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide

(E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide (PubChem CID 170075998) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

• Compound Name: (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide
• PubChem CID: 170075998
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide
• SMILES: CN(C)C(=O)/C=C/CCCC(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2Cc2ccccc2)c1=O
• InChI: InChI=1S/C29H30FN5O3/c1-33(2)27(37)12-8-4-7-11-26(36)32-28-29(38)34(16-15-31-28)20-24-18-22-17-23(30)13-14-25(22)35(24)19-21-9-5-3-6-10-21/h3,5-6,8-10,12-18H,4,7,11,19-20H2,1-2H3,(H,31,32,36)/b12-8+
• InChIKey: JYRHLXCAGYBWKD-XYOKQWHBSA-N
• XLogP: 4.19
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide?

The IUPAC name of (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide (CID 170075998) is (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide.

What is the SMILES notation for (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide?

The canonical SMILES for (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CCCC(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2Cc2ccccc2)c1=O.

What is the InChIKey of (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide?

The InChIKey is JYRHLXCAGYBWKD-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-33(2)27(37)12-8-4-7-11-26(36)32-28-29(38)34(16-15-31-28)20-24-18-22-17-23(30)13-14-25(22)35(24)19-21-9-5-3-6-10-21/h3,5-6,8-10,12-18H,4,7,11,19-20H2,1-2H3,(H,31,32,36)/b12-8+.

What are the key properties of (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide?

(E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide has a molecular weight of 515.59 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[4-[(1-benzyl-5-fluoroindol-2-yl)methyl]-3-oxopyrazin-2-yl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 170075998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).