2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone

C18H25N5O3 — CID 119890627

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 119890627) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
• PubChem CID: 119890627
• Molecular Formula: C18H25N5O3
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.20
• IUPAC Name: 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1CC2CCCCC2N1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
• InChI: InChI=1S/C18H25N5O3/c24-18(16-9-12-3-1-2-4-15(12)21-16)22-8-7-13(11-22)20-17-6-5-14(10-19-17)23(25)26/h5-6,10,12-13,15-16,21H,1-4,7-9,11H2,(H,19,20)
• InChIKey: ISOZNECMFTXXJX-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 100.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	1.92
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 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone (CID 119890627) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone is O=C(C1CC2CCCCC2N1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.

What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The InChIKey is ISOZNECMFTXXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c24-18(16-9-12-3-1-2-4-15(12)21-16)22-8-7-13(11-22)20-17-6-5-14(10-19-17)23(25)26/h5-6,10,12-13,15-16,21H,1-4,7-9,11H2,(H,19,20).

What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 359.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119890627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).