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

C21H21F3N4O2 — CID 54472892

IUPAC3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc12
InChIInChI=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
InChIKeyXJNSAOAOIJNZNJ-MRXNPFEDSA-N
MW418.42 g/mol
LogP5.48
Rot. Bonds5

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 Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
PubChem CID54472892
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc12
InChIInChI=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
InChIKeyXJNSAOAOIJNZNJ-MRXNPFEDSA-N
XLogP5.48
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).