4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate

C30H19BrF6N4O3 — CID 157450928

IUPAC4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3c2cc(C(F)(F)F)n3C)cc1O.Cn1c(C(F)(F)F)cc2c(Br)cc(C#N)cc21
InChIInChI=1S/C19H13F3N2O3.C11H6BrF3N2/c1-24-15-6-10(9-23)5-13(14(15)8-17(24)19(20,21)22)11-3-4-12(16(25)7-11)18(26)27-2;1-17-9-3-6(5-16)2-8(12)7(9)4-10(17)11(13,14)15/h3-8,25H,1-2H3;2-4H,1H3
InChIKeyBSUGYNPXCYWLTB-UHFFFAOYSA-N
MW677.40 g/mol
LogP8.06
Rot. Bonds2

About 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate

4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate (PubChem CID 157450928) has the molecular formula C30H19BrF6N4O3 and a molecular weight of 677.40 g/mol. Its IUPAC name is 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Name4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate
PubChem CID157450928
Molecular FormulaC30H19BrF6N4O3
Molecular Weight677.40 g/mol
Exact Mass676.05
IUPAC Name4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3c2cc(C(F)(F)F)n3C)cc1O.Cn1c(C(F)(F)F)cc2c(Br)cc(C#N)cc21
InChIInChI=1S/C19H13F3N2O3.C11H6BrF3N2/c1-24-15-6-10(9-23)5-13(14(15)8-17(24)19(20,21)22)11-3-4-12(16(25)7-11)18(26)27-2;1-17-9-3-6(5-16)2-8(12)7(9)4-10(17)11(13,14)15/h3-8,25H,1-2H3;2-4H,1H3
InChIKeyBSUGYNPXCYWLTB-UHFFFAOYSA-N
XLogP8.06
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.40
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid
CID 126667595
4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
CID 159501385
methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate
CID 126649269
methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
CID 126649401
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
CID 126667370
methyl 2-bromo-5-cyano-3-(trifluoromethoxy)benzoate
CID 134645807

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate?
The IUPAC name of 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate (CID 157450928) is 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate.
What is the SMILES notation for 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate?
The canonical SMILES for 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate is COC(=O)c1ccc(-c2cc(C#N)cc3c2cc(C(F)(F)F)n3C)cc1O.Cn1c(C(F)(F)F)cc2c(Br)cc(C#N)cc21.
What is the InChIKey of 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate?
The InChIKey is BSUGYNPXCYWLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3.C11H6BrF3N2/c1-24-15-6-10(9-23)5-13(14(15)8-17(24)19(20,21)22)11-3-4-12(16(25)7-11)18(26)27-2;1-17-9-3-6(5-16)2-8(12)7(9)4-10(17)11(13,14)15/h3-8,25H,1-2H3;2-4H,1H3.
What are the key properties of 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate?
4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate has a molecular weight of 677.40 g/mol, XLogP of 8.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate is sourced from PubChem (CID 157450928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).