N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid

C23H21F3N4O4 — CID 117077734

IUPACN-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O2.C2HF3O2/c1-25-13-19(21(26)22-10-14-4-3-5-17(8-14)27-2)18-7-6-15(9-20(18)25)16-11-23-24-12-16;3-2(4,5)1(6)7/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,24);(H,6,7)
InChIKeyOIWBIFGRJGTSKQ-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.14
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077734) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077734
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O2.C2HF3O2/c1-25-13-19(21(26)22-10-14-4-3-5-17(8-14)27-2)18-7-6-15(9-20(18)25)16-11-23-24-12-16;3-2(4,5)1(6)7/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,24);(H,6,7)
InChIKeyOIWBIFGRJGTSKQ-UHFFFAOYSA-N
XLogP4.14
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117077734) is N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OIWBIFGRJGTSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C2HF3O2/c1-25-13-19(21(26)22-10-14-4-3-5-17(8-14)27-2)18-7-6-15(9-20(18)25)16-11-23-24-12-16;3-2(4,5)1(6)7/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,24);(H,6,7).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 474.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).