2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile

C20H12F3N3 — CID 158743080

IUPAC2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile
SMILESCc1[nH]c2ccc(C#N)cc2c1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H12F3N3/c1-11-18(15-9-12(10-24)5-6-17(15)26-11)13-7-8-25-19-14(13)3-2-4-16(19)20(21,22)23/h2-9,26H,1H3
InChIKeyMASHMUWJJUOLRP-UHFFFAOYSA-N
MW351.33 g/mol
LogP5.58
Rot. Bonds1

About 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile

2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile (PubChem CID 158743080) has the molecular formula C20H12F3N3 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile
PubChem CID158743080
Molecular FormulaC20H12F3N3
Molecular Weight351.33 g/mol
Exact Mass351.10
IUPAC Name2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile
SMILESCc1[nH]c2ccc(C#N)cc2c1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H12F3N3/c1-11-18(15-9-12(10-24)5-6-17(15)26-11)13-7-8-25-19-14(13)3-2-4-16(19)20(21,22)23/h2-9,26H,1H3
InChIKeyMASHMUWJJUOLRP-UHFFFAOYSA-N
XLogP5.58
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-dimethyl-1H-indol-3-yl)-8-fluoroquinoline;hydrochloride
CID 131729346
8-chloro-4-(2,5-dimethyl-1H-indol-3-yl)quinoline
CID 66651790
8-chloro-4-(2,5-dimethyl-1H-indol-3-yl)quinoline;hydrochloride
CID 131729351
2,3-dimethyl-1H-indole-5-carbonitrile
CID 15483079
4-(2,5-dimethyl-1H-indol-3-yl)-6,8-dimethylquinoline
CID 66651924
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
4-(2-methyl-1H-indol-3-yl)quinoline
CID 745072
9H-carbazole-3-carbonitrile
CID 21107343
9H-carbazole-3-carbonitrile;hydrochloride
CID 153357556
4-(6-phenyl-5,11-dihydroindolo[3,2-b]carbazol-12-yl)-3-(trifluoromethyl)benzonitrile
CID 122431307
4-(2-piperazin-1-yl-4-pyridinyl)-8-(trifluoromethyl)quinoline;tetrahydrochloride
CID 171686354
2,2-difluoro-2-(2-methyl-1H-indol-3-yl)acetonitrile
CID 116840602

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile (CID 158743080) is 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile is Cc1[nH]c2ccc(C#N)cc2c1-c1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile?
The InChIKey is MASHMUWJJUOLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3/c1-11-18(15-9-12(10-24)5-6-17(15)26-11)13-7-8-25-19-14(13)3-2-4-16(19)20(21,22)23/h2-9,26H,1H3.
What are the key properties of 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile?
2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile has a molecular weight of 351.33 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[8-(trifluoromethyl)quinolin-4-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 158743080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).