5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate

C49H38Cl2F6N4O6 — CID 158911464

IUPAC5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.O=C(O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C25H20ClF3N2O3.C24H18ClF3N2O3/c1-33-24(32)21-12-19(26)13-30-22(21)11-16-5-6-23-18(9-16)7-8-31(23)14-17-3-2-4-20(10-17)34-15-25(27,28)29;25-18-11-20(23(31)32)21(29-12-18)10-15-4-5-22-17(8-15)6-7-30(22)13-16-2-1-3-19(9-16)33-14-24(26,27)28/h2-10,12-13H,11,14-15H2,1H3;1-9,11-12H,10,13-14H2,(H,31,32)
InChIKeyJGRYJQPLXGIEKU-UHFFFAOYSA-N
MW963.76 g/mol
LogP12.02
Rot. Bonds14

About 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate

5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate (PubChem CID 158911464) has the molecular formula C49H38Cl2F6N4O6 and a molecular weight of 963.76 g/mol. Its IUPAC name is 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
PubChem CID158911464
Molecular FormulaC49H38Cl2F6N4O6
Molecular Weight963.76 g/mol
Exact Mass962.21
IUPAC Name5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.O=C(O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C25H20ClF3N2O3.C24H18ClF3N2O3/c1-33-24(32)21-12-19(26)13-30-22(21)11-16-5-6-23-18(9-16)7-8-31(23)14-17-3-2-4-20(10-17)34-15-25(27,28)29;25-18-11-20(23(31)32)21(29-12-18)10-15-4-5-22-17(8-15)6-7-30(22)13-16-2-1-3-19(9-16)33-14-24(26,27)28/h2-10,12-13H,11,14-15H2,1H3;1-9,11-12H,10,13-14H2,(H,31,32)
InChIKeyJGRYJQPLXGIEKU-UHFFFAOYSA-N
XLogP12.02
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.76
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
CID 25167372
5-[4-[[3-(3,5-Dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 71456686
US10954193, Example 112
CID 117929328
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378795
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378796
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378798
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378800
1-[2-(4-Chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid
CID 58306684
3-(5-Carboxypyridin-3-yl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-2-carboxylic acid
CID 66657793
2-(4-Carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-3-carboxylic acid
CID 66658132
3-Chloro-1-(4-isopropoxyphenyl)-5-(5-trifluoromethylpyrid-2-yl)-1H-indole-2-carboxylic acid
CID 68697213
2-[1-Butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 68819339

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate (CID 158911464) is 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate is COC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.O=C(O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
The InChIKey is JGRYJQPLXGIEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3.C24H18ClF3N2O3/c1-33-24(32)21-12-19(26)13-30-22(21)11-16-5-6-23-18(9-16)7-8-31(23)14-17-3-2-4-20(10-17)34-15-25(27,28)29;25-18-11-20(23(31)32)21(29-12-18)10-15-4-5-22-17(8-15)6-7-30(22)13-16-2-1-3-19(9-16)33-14-24(26,27)28/h2-10,12-13H,11,14-15H2,1H3;1-9,11-12H,10,13-14H2,(H,31,32).
What are the key properties of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate has a molecular weight of 963.76 g/mol, XLogP of 12.02, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158911464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).