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

C24H23F3N4O4 — CID 117077735

IUPACN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c1-25-14-20(19-8-7-16(10-21(19)25)17-11-23-24-12-17)22(27)26(2)13-15-5-4-6-18(9-15)28-3;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,23,24);(H,6,7)
InChIKeyFVOGIEWPAIQNCN-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.48
Rot. Bonds5

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

N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077735) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077735
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c1-25-14-20(19-8-7-16(10-21(19)25)17-11-23-24-12-17)22(27)26(2)13-15-5-4-6-18(9-15)28-3;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,23,24);(H,6,7)
InChIKeyFVOGIEWPAIQNCN-UHFFFAOYSA-N
XLogP4.48
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
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]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117077735) is N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CN(C)C(=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]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FVOGIEWPAIQNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.C2HF3O2/c1-25-14-20(19-8-7-16(10-21(19)25)17-11-23-24-12-17)22(27)26(2)13-15-5-4-6-18(9-15)28-3;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,23,24);(H,6,7).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).