3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole

C36H27Cl5F6N4O4 — CID 158096168

IUPAC3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole
SMILESCc1c[nH]c2c(C)cc(C(F)(F)F)cc12.Cc1cn(Cc2c(Cl)cnc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12.O=C(O)c1ncc(Cl)c(CCl)c1Cl
InChIInChI=1S/C18H13Cl2F3N2O2.C11H10F3N.C7H4Cl3NO2/c1-8-3-10(18(21,22)23)4-11-9(2)6-25(16(8)11)7-12-13(19)5-24-15(14(12)20)17(26)27;1-6-3-8(11(12,13)14)4-9-7(2)5-15-10(6)9;8-1-3-4(9)2-11-6(5(3)10)7(12)13/h3-6H,7H2,1-2H3,(H,26,27);3-5,15H,1-2H3;2H,1H2,(H,12,13)
InChIKeyFORQWKGXIFQPDH-UHFFFAOYSA-N
MW870.89 g/mol
LogP12.35
Rot. Bonds5

About 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole

3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole (PubChem CID 158096168) has the molecular formula C36H27Cl5F6N4O4 and a molecular weight of 870.89 g/mol. Its IUPAC name is 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole
PubChem CID158096168
Molecular FormulaC36H27Cl5F6N4O4
Molecular Weight870.89 g/mol
Exact Mass868.04
IUPAC Name3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole
SMILESCc1c[nH]c2c(C)cc(C(F)(F)F)cc12.Cc1cn(Cc2c(Cl)cnc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12.O=C(O)c1ncc(Cl)c(CCl)c1Cl
InChIInChI=1S/C18H13Cl2F3N2O2.C11H10F3N.C7H4Cl3NO2/c1-8-3-10(18(21,22)23)4-11-9(2)6-25(16(8)11)7-12-13(19)5-24-15(14(12)20)17(26)27;1-6-3-8(11(12,13)14)4-9-7(2)5-15-10(6)9;8-1-3-4(9)2-11-6(5(3)10)7(12)13/h3-6H,7H2,1-2H3,(H,26,27);3-5,15H,1-2H3;2H,1H2,(H,12,13)
InChIKeyFORQWKGXIFQPDH-UHFFFAOYSA-N
XLogP12.35
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.89
LogP ≤ 512.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole with MolForge

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Related Compounds

3,5-Dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid
CID 124123518
3,5-Dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate
CID 157104163
3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine
CID 161382714
CID 160141663
CID 160141663
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
CID 160871968

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole?
The IUPAC name of 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole (CID 158096168) is 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole?
The canonical SMILES for 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole is Cc1c[nH]c2c(C)cc(C(F)(F)F)cc12.Cc1cn(Cc2c(Cl)cnc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12.O=C(O)c1ncc(Cl)c(CCl)c1Cl.
What is the InChIKey of 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole?
The InChIKey is FORQWKGXIFQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2.C11H10F3N.C7H4Cl3NO2/c1-8-3-10(18(21,22)23)4-11-9(2)6-25(16(8)11)7-12-13(19)5-24-15(14(12)20)17(26)27;1-6-3-8(11(12,13)14)4-9-7(2)5-15-10(6)9;8-1-3-4(9)2-11-6(5(3)10)7(12)13/h3-6H,7H2,1-2H3,(H,26,27);3-5,15H,1-2H3;2H,1H2,(H,12,13).
What are the key properties of 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole?
3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole has a molecular weight of 870.89 g/mol, XLogP of 12.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 158096168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).