1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole

C23H24F3N3O3 — CID 59004612

IUPAC1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole
SMILESCN1CCCC1CCn1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H24F3N3O3/c1-27-11-2-3-18(27)10-12-28-20(15-17-14-19(29(30)31)6-9-22(17)28)13-16-4-7-21(8-5-16)32-23(24,25)26/h4-9,14-15,18H,2-3,10-13H2,1H3
InChIKeyPHEUXHRDZQWPSP-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.52
Rot. Bonds7

About 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole

1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole (PubChem CID 59004612) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole.

Molecular Properties

Compound Name1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole
PubChem CID59004612
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole
SMILESCN1CCCC1CCn1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H24F3N3O3/c1-27-11-2-3-18(27)10-12-28-20(15-17-14-19(29(30)31)6-9-22(17)28)13-16-4-7-21(8-5-16)32-23(24,25)26/h4-9,14-15,18H,2-3,10-13H2,1H3
InChIKeyPHEUXHRDZQWPSP-UHFFFAOYSA-N
XLogP5.52
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The IUPAC name of 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole (CID 59004612) is 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole.
What is the SMILES notation for 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The canonical SMILES for 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole is CN1CCCC1CCn1c(Cc2ccc(OC(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The InChIKey is PHEUXHRDZQWPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-27-11-2-3-18(27)10-12-28-20(15-17-14-19(29(30)31)6-9-22(17)28)13-16-4-7-21(8-5-16)32-23(24,25)26/h4-9,14-15,18H,2-3,10-13H2,1H3.
What are the key properties of 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole?
1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole has a molecular weight of 447.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]indole is sourced from PubChem (CID 59004612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).