3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine

C21H21F3N4O2 — CID 54472892

About 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine

3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine (PubChem CID 54472892) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine.

Molecular Properties

• Compound Name: 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
• PubChem CID: 54472892
• Molecular Formula: C21H21F3N4O2
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.16
• IUPAC Name: 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
• SMILES: CN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc12
• InChI: InChI=1S/C21H21F3N4O2/c1-27-8-2-3-16(27)9-13-12-25-18-7-5-15(11-17(13)18)26-19-6-4-14(21(22,23)24)10-20(19)28(29)30/h4-7,10-12,16,25-26H,2-3,8-9H2,1H3/t16-/m1/s1
• InChIKey: XJNSAOAOIJNZNJ-MRXNPFEDSA-N
• XLogP: 5.48
• TPSA: 74.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine?

The IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine (CID 54472892) is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine.

What is the SMILES notation for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine?

The canonical SMILES for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine is CN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc12.

What is the InChIKey of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine?

The InChIKey is XJNSAOAOIJNZNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-27-8-2-3-16(27)9-13-12-25-18-7-5-15(11-17(13)18)26-19-6-4-14(21(22,23)24)10-20(19)28(29)30/h4-7,10-12,16,25-26H,2-3,8-9H2,1H3/t16-/m1/s1.

What are the key properties of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine?

3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine has a molecular weight of 418.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine is sourced from PubChem (CID 54472892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).