N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide

C25H24FN3O — CID 4875112

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24FN3O/c1-29(2)20-13-9-17(10-14-20)22(23-16-27-24-6-4-3-5-21(23)24)15-28-25(30)18-7-11-19(26)12-8-18/h3-14,16,22,27H,15H2,1-2H3,(H,28,30)
InChIKeyOEAIPUAHXPTHBA-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.93
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide

N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide (PubChem CID 4875112) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide
PubChem CID4875112
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24FN3O/c1-29(2)20-13-9-17(10-14-20)22(23-16-27-24-6-4-3-5-21(23)24)15-28-25(30)18-7-11-19(26)12-8-18/h3-14,16,22,27H,15H2,1-2H3,(H,28,30)
InChIKeyOEAIPUAHXPTHBA-UHFFFAOYSA-N
XLogP4.93
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide (CID 4875112) is N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide is CN(C)c1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide?
The InChIKey is OEAIPUAHXPTHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-29(2)20-13-9-17(10-14-20)22(23-16-27-24-6-4-3-5-21(23)24)15-28-25(30)18-7-11-19(26)12-8-18/h3-14,16,22,27H,15H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide?
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide has a molecular weight of 401.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 4875112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).