2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole

C21H18F3N3O — CID 151082741

IUPAC2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole
SMILESCc1ccn(CCc2cc3cccc(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)n1
InChIInChI=1S/C21H18F3N3O/c1-14-9-11-27(26-14)12-10-17-13-16-3-2-4-19(20(16)25-17)15-5-7-18(8-6-15)28-21(22,23)24/h2-9,11,13,25H,10,12H2,1H3
InChIKeyMKMAFDBXNIOQBX-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.48
Rot. Bonds5

About 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole

2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole (PubChem CID 151082741) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole.

Molecular Properties

Compound Name2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole
PubChem CID151082741
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole
SMILESCc1ccn(CCc2cc3cccc(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)n1
InChIInChI=1S/C21H18F3N3O/c1-14-9-11-27(26-14)12-10-17-13-16-3-2-4-19(20(16)25-17)15-5-7-18(8-6-15)28-21(22,23)24/h2-9,11,13,25H,10,12H2,1H3
InChIKeyMKMAFDBXNIOQBX-UHFFFAOYSA-N
XLogP5.48
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-{5-[(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731505
5-{5-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732279
1H-Indole, 3,3'-methylenebis[5-methoxy-
CID 9944370
2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethan-1-amine
CID 3124849
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(trifluoromethyl)-1H-indazole
CID 23647432
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole
CID 12989853
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 44223243
5-(3-(3-methoxybenzyl)pyrrolidin-3-yl)-1H-indole
CID 44230734
4-(3-methoxypyridin-4-yl)-6-(trifluoromethyl)-1H-indazole
CID 89783137
5-[4-(Trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine
CID 127044563
5-[4-(Trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 127044564

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole?
The IUPAC name of 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole (CID 151082741) is 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole.
What is the SMILES notation for 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole?
The canonical SMILES for 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole is Cc1ccn(CCc2cc3cccc(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)n1.
What is the InChIKey of 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole?
The InChIKey is MKMAFDBXNIOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-14-9-11-27(26-14)12-10-17-13-16-3-2-4-19(20(16)25-17)15-5-7-18(8-6-15)28-21(22,23)24/h2-9,11,13,25H,10,12H2,1H3.
What are the key properties of 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole?
2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole has a molecular weight of 385.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole is sourced from PubChem (CID 151082741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).