(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

C21H24N6O3 — CID 67693961

About (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 67693961) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
• PubChem CID: 67693961
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
• SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc([N+](=O)[O-])cc3[nH]2)CC1
• InChI: InChI=1S/C21H24N6O3/c1-14(2)23-17-4-3-7-22-20(17)25-8-10-26(11-9-25)21(28)19-12-15-5-6-16(27(29)30)13-18(15)24-19/h3-7,12-14,23-24H,8-11H2,1-2H3
• InChIKey: IFTMJYLXVRSYKG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 107.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?

The IUPAC name of (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (CID 67693961) is (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.

What is the SMILES notation for (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?

The canonical SMILES for (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc([N+](=O)[O-])cc3[nH]2)CC1.

What is the InChIKey of (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?

The InChIKey is IFTMJYLXVRSYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-14(2)23-17-4-3-7-22-20(17)25-8-10-26(11-9-25)21(28)19-12-15-5-6-16(27(29)30)13-18(15)24-19/h3-7,12-14,23-24H,8-11H2,1-2H3.

What are the key properties of (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?

(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 67693961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).