N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

C25H19Cl2N5O — CID 171356127

About N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (PubChem CID 171356127) has the molecular formula C25H19Cl2N5O and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
• PubChem CID: 171356127
• Molecular Formula: C25H19Cl2N5O
• Molecular Weight: 476.37 g/mol
• Exact Mass: 475.10
• IUPAC Name: N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
• SMILES: O=C(Cc1c[nH]c2ncccc12)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C25H19Cl2N5O/c26-19-8-7-16(22(27)11-19)14-32-15-18(20-4-1-2-6-23(20)32)13-30-31-24(33)10-17-12-29-25-21(17)5-3-9-28-25/h1-9,11-13,15H,10,14H2,(H,28,29)(H,31,33)/b30-13+
• InChIKey: KHMHLFKAUVDXQQ-VVEOGCPPSA-N
• XLogP: 5.57
• TPSA: 75.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?

The IUPAC name of N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (CID 171356127) is N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.

What is the SMILES notation for N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?

The canonical SMILES for N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is O=C(Cc1c[nH]c2ncccc12)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

What is the InChIKey of N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?

The InChIKey is KHMHLFKAUVDXQQ-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H19Cl2N5O/c26-19-8-7-16(22(27)11-19)14-32-15-18(20-4-1-2-6-23(20)32)13-30-31-24(33)10-17-12-29-25-21(17)5-3-9-28-25/h1-9,11-13,15H,10,14H2,(H,28,29)(H,31,33)/b30-13+.

What are the key properties of N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?

N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide has a molecular weight of 476.37 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 171356127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).