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

C24H23F3N4O4 — CID 117077736

IUPACN-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CCNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c1-26-14-20(19-7-6-16(11-21(19)26)17-12-24-25-13-17)22(27)23-9-8-15-4-3-5-18(10-15)28-2;3-2(4,5)1(6)7/h3-7,10-14H,8-9H2,1-2H3,(H,23,27)(H,24,25);(H,6,7)
InChIKeyUFXWTKUUIZQVMZ-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.18
Rot. Bonds6

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

N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077736) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077736
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CCNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c1-26-14-20(19-7-6-16(11-21(19)26)17-12-24-25-13-17)22(27)23-9-8-15-4-3-5-18(10-15)28-2;3-2(4,5)1(6)7/h3-7,10-14H,8-9H2,1-2H3,(H,23,27)(H,24,25);(H,6,7)
InChIKeyUFXWTKUUIZQVMZ-UHFFFAOYSA-N
XLogP4.18
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-Ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
CID 141736367
3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933429
N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933916
N-[3-(dimethylamino)propyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 52935059
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 52935715
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 52935926
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57396000
1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57400298
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57401230
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57402100
N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57402101
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1H-indole-2-carboxamide
CID 52933915

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117077736) is N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CCNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UFXWTKUUIZQVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.C2HF3O2/c1-26-14-20(19-7-6-16(11-21(19)26)17-12-24-25-13-17)22(27)23-9-8-15-4-3-5-18(10-15)28-2;3-2(4,5)1(6)7/h3-7,10-14H,8-9H2,1-2H3,(H,23,27)(H,24,25);(H,6,7).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).