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

C41H33Cl2F3N4O5 — CID 162136538

IUPACmethyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C25H20ClF3N2O3.C16H13ClN2O2/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;1-21-16(20)13-8-12(17)9-19-15(13)7-10-2-3-14-11(6-10)4-5-18-14/h2-10,12-13H,11,14-15H2,1H3;2-6,8-9,18H,7H2,1H3
InChIKeyZJJBYCYVJPMBGR-UHFFFAOYSA-N
MW789.64 g/mol
LogP9.65
Rot. Bonds10

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

methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate (PubChem CID 162136538) has the molecular formula C41H33Cl2F3N4O5 and a molecular weight of 789.64 g/mol. Its IUPAC name is methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
PubChem CID162136538
Molecular FormulaC41H33Cl2F3N4O5
Molecular Weight789.64 g/mol
Exact Mass788.18
IUPAC Namemethyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C25H20ClF3N2O3.C16H13ClN2O2/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;1-21-16(20)13-8-12(17)9-19-15(13)7-10-2-3-14-11(6-10)4-5-18-14/h2-10,12-13H,11,14-15H2,1H3;2-6,8-9,18H,7H2,1H3
InChIKeyZJJBYCYVJPMBGR-UHFFFAOYSA-N
XLogP9.65
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.64
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;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

methyl 2-{5-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]-1H-indol-3-yl}acetate
CID 25190755
4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2-[(3-chlorophenyl)carbonyl]aniline
CID 10289089
[2-amino-5-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-(3-chlorophenyl)methanone
CID 49830454
methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
CID 67227633
5-[(6-chloropyridin-3-yl)methoxy]-N-[4-(diethylaminomethyl)phenyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87675980
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-3-(6-chloroquinolin-3-yl)-2,3-dihydrofuro[2,3-b]pyridine-5-carboxamide
CID 124183765
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-3-(6-methylquinolin-3-yl)-2,3-dihydrofuro[2,3-b]pyridine-5-carboxamide
CID 124183778
N-[1-(3-chloro-6-fluoro-1H-indol-5-yl)ethyl]-3-(6-chloroquinolin-3-yl)-2,3-dihydrofuro[2,3-b]pyridine-5-carboxamide
CID 124183899
N-[2-(3-chloro-6-fluoro-1H-indol-5-yl)propan-2-yl]-3-(6-chloroquinolin-3-yl)-2,3-dihydrofuro[2,3-b]pyridine-5-carboxamide
CID 124183923
CID 157894446
CID 157894446
5-Chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
CID 158285835
acetonitrile;2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone;1-(5-chloro-1H-indol-3-yl)-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 158302874

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate (CID 162136538) is methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;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 methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate is COC(=O)c1cc(Cl)cnc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(Cl)cnc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
The InChIKey is ZJJBYCYVJPMBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3.C16H13ClN2O2/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;1-21-16(20)13-8-12(17)9-19-15(13)7-10-2-3-14-11(6-10)4-5-18-14/h2-10,12-13H,11,14-15H2,1H3;2-6,8-9,18H,7H2,1H3.
What are the key properties of methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate?
methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate has a molecular weight of 789.64 g/mol, XLogP of 9.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 162136538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).