1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole

C111H105ClN12O4S3 — CID 158307922

IUPAC1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCCc1c(-c2ccc(OC)nc2)c2cc(C)ccc2n1CC1CSC(c2ccccc2)=N1.CCc1c(-c2ccc(OC)nc2)c2ccc(C)cc2n1Cc1ccccc1.CCc1c(-c2cnc(SC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.COc1ccc(-c2c(COCC3=CCC(c4ccccc4)=N3)n(Cc3csc(-c4ccccc4)n3)c3ccc(C)cc23)cn1
InChIInChI=1S/C37H32N4O2S.C27H27N3OS.C24H24N2O.C23H22ClN3S/c1-25-13-17-33-31(19-25)36(28-14-18-35(42-2)38-20-28)34(23-43-22-29-15-16-32(39-29)26-9-5-3-6-10-26)41(33)21-30-24-44-37(40-30)27-11-7-4-8-12-27;1-4-23-26(20-11-13-25(31-3)28-15-20)22-14-18(2)10-12-24(22)30(23)16-21-17-32-27(29-21)19-8-6-5-7-9-19;1-4-21-24(19-11-13-23(27-3)25-15-19)20-12-10-17(2)14-22(20)26(21)16-18-8-6-5-7-9-18;1-4-20-22(17-12-25-23(28-3)26-13-17)18-10-9-15(2)11-21(18)27(20)14-16-7-5-6-8-19(16)24/h3-15,17-20,24H,16,21-23H2,1-2H3;5-15,21H,4,16-17H2,1-3H3;5-15H,4,16H2,1-3H3;5-13H,4,14H2,1-3H3
InChIKeyGNHWAFSTEKDZHI-UHFFFAOYSA-N
MW1802.79 g/mol
LogP26.65
Rot. Bonds26

About 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole

1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 158307922) has the molecular formula C111H105ClN12O4S3 and a molecular weight of 1802.79 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID158307922
Molecular FormulaC111H105ClN12O4S3
Molecular Weight1802.79 g/mol
Exact Mass1800.72
IUPAC Name1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCCc1c(-c2ccc(OC)nc2)c2cc(C)ccc2n1CC1CSC(c2ccccc2)=N1.CCc1c(-c2ccc(OC)nc2)c2ccc(C)cc2n1Cc1ccccc1.CCc1c(-c2cnc(SC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.COc1ccc(-c2c(COCC3=CCC(c4ccccc4)=N3)n(Cc3csc(-c4ccccc4)n3)c3ccc(C)cc23)cn1
InChIInChI=1S/C37H32N4O2S.C27H27N3OS.C24H24N2O.C23H22ClN3S/c1-25-13-17-33-31(19-25)36(28-14-18-35(42-2)38-20-28)34(23-43-22-29-15-16-32(39-29)26-9-5-3-6-10-26)41(33)21-30-24-44-37(40-30)27-11-7-4-8-12-27;1-4-23-26(20-11-13-25(31-3)28-15-20)22-14-18(2)10-12-24(22)30(23)16-21-17-32-27(29-21)19-8-6-5-7-9-19;1-4-21-24(19-11-13-23(27-3)25-15-19)20-12-10-17(2)14-22(20)26(21)16-18-8-6-5-7-9-18;1-4-20-22(17-12-25-23(28-3)26-13-17)18-10-9-15(2)11-21(18)27(20)14-16-7-5-6-8-19(16)24/h3-15,17-20,24H,16,21-23H2,1-2H3;5-15,21H,4,16-17H2,1-3H3;5-15H,4,16H2,1-3H3;5-13H,4,14H2,1-3H3
InChIKeyGNHWAFSTEKDZHI-UHFFFAOYSA-N
XLogP26.65
TPSA158.70 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.79
LogP ≤ 526.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole with MolForge

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Related Compounds

1-[(2-Chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;2-ethyl-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indole;[1-[(2-fluoro-4-methylphenyl)methyl]-5-methoxy-3-pyridin-4-ylindol-2-yl]methanol
CID 157734095
[4-Chloro-2-ethoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(1,3-thiazol-5-yl)methanol;[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(4-methylphenyl)methanol;[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(4-methylphenyl)methanol;[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(1,3-thiazol-5-yl)methanol
CID 157534621
1-Benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)
CID 158189163
[2-[2-(Aziridin-1-yl)ethoxy]-4-chloro-3-phenylquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-(2-methoxyethoxy)-3-phenylquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;(4-chloro-2-methoxy-3-phenylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;(4-chloro-2-methylsulfanyl-3-phenylquinolin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methylimidazol-4-yl)methanol
CID 158593386
5-Chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;3-(2-isocyanoethylsulfanyl)-5-methoxy-1-propan-2-ylindole;3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-methoxy-3-phenylsulfanyl-1-propan-2-ylindole;5-methoxy-1-propan-2-ylindole;1-phenyl-4-propan-2-ylpiperazine;3-phenylsulfanyl-1-propan-2-ylindole;1-propan-2-ylindole;4-propan-2-ylmorpholine;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine;1-propan-2-yl-4-pyridin-2-ylpiperazine
CID 159248288
bis(1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole);2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methyl-1H-indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 159853250
5-Chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;3-(2-isocyanoethylsulfanyl)-5-methoxy-1-propan-2-ylindole;3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-methoxy-1-propan-2-ylindole;5-methyl-3-phenylsulfanyl-1-propan-2-ylindole;1-phenyl-4-propan-2-ylpiperazine;3-phenylsulfanyl-1-propan-2-ylindole;1-propan-2-ylindole;4-propan-2-ylmorpholine;1-propan-2-yl-4-pyridin-2-ylpiperazine
CID 161879067
[1-[(2-Chlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-methylindol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-6-methylindol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-5-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol
CID 162209870

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 158307922) is 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole is CCc1c(-c2ccc(OC)nc2)c2cc(C)ccc2n1CC1CSC(c2ccccc2)=N1.CCc1c(-c2ccc(OC)nc2)c2ccc(C)cc2n1Cc1ccccc1.CCc1c(-c2cnc(SC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.COc1ccc(-c2c(COCC3=CCC(c4ccccc4)=N3)n(Cc3csc(-c4ccccc4)n3)c3ccc(C)cc23)cn1.
What is the InChIKey of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is GNHWAFSTEKDZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O2S.C27H27N3OS.C24H24N2O.C23H22ClN3S/c1-25-13-17-33-31(19-25)36(28-14-18-35(42-2)38-20-28)34(23-43-22-29-15-16-32(39-29)26-9-5-3-6-10-26)41(33)21-30-24-44-37(40-30)27-11-7-4-8-12-27;1-4-23-26(20-11-13-25(31-3)28-15-20)22-14-18(2)10-12-24(22)30(23)16-21-17-32-27(29-21)19-8-6-5-7-9-19;1-4-21-24(19-11-13-23(27-3)25-15-19)20-12-10-17(2)14-22(20)26(21)16-18-8-6-5-7-9-18;1-4-20-22(17-12-25-23(28-3)26-13-17)18-10-9-15(2)11-21(18)27(20)14-16-7-5-6-8-19(16)24/h3-15,17-20,24H,16,21-23H2,1-2H3;5-15,21H,4,16-17H2,1-3H3;5-15H,4,16H2,1-3H3;5-13H,4,14H2,1-3H3.
What are the key properties of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole?
1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 1802.79 g/mol, XLogP of 26.65, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole;4-[[2-ethyl-3-(6-methoxy-3-pyridinyl)-5-methylindol-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole;4-[[3-(6-methoxy-3-pyridinyl)-5-methyl-2-[(2-phenyl-3H-pyrrol-5-yl)methoxymethyl]indol-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 158307922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).