6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

C21H16ClN5 — CID 87191680

About 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191680) has the molecular formula C21H16ClN5 and a molecular weight of 373.85 g/mol. Its IUPAC name is 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
• PubChem CID: 87191680
• Molecular Formula: C21H16ClN5
• Molecular Weight: 373.85 g/mol
• Exact Mass: 373.11
• IUPAC Name: 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
• SMILES: Clc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccc3[nH]ccc3c2)n1
• InChI: InChI=1S/C21H16ClN5/c22-19-9-15(17-12-26-21-16(17)2-1-6-24-21)10-20(27-19)25-11-13-3-4-18-14(8-13)5-7-23-18/h1-10,12,23H,11H2,(H,24,26)(H,25,27)
• InChIKey: OAVBYUXALNHQAC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.85
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

The IUPAC name of 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191680) is 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

What is the SMILES notation for 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

The canonical SMILES for 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is Clc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccc3[nH]ccc3c2)n1.

What is the InChIKey of 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

The InChIKey is OAVBYUXALNHQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5/c22-19-9-15(17-12-26-21-16(17)2-1-6-24-21)10-20(27-19)25-11-13-3-4-18-14(8-13)5-7-23-18/h1-10,12,23H,11H2,(H,24,26)(H,25,27).

What are the key properties of 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 373.85 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(1H-indol-5-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).