2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid

C49H44F2N4O7S — CID 160806886

IUPAC2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid
SMILESCCS(=O)(=O)CC(=O)c1c(-c2cccnc2OC)c2cc(C)ccc2n1Cc1ccccc1F.COc1ncccc1-c1c(C(=O)O)n(Cc2ccccc2F)c2ccc(C)cc12
InChIInChI=1S/C26H25FN2O4S.C23H19FN2O3/c1-4-34(31,32)16-23(30)25-24(19-9-7-13-28-26(19)33-3)20-14-17(2)11-12-22(20)29(25)15-18-8-5-6-10-21(18)27;1-14-9-10-19-17(12-14)20(16-7-5-11-25-22(16)29-2)21(23(27)28)26(19)13-15-6-3-4-8-18(15)24/h5-14H,4,15-16H2,1-3H3;3-12H,13H2,1-2H3,(H,27,28)
InChIKeySDURAWCSMUSZHM-UHFFFAOYSA-N
MW870.98 g/mol
LogP9.73
Rot. Bonds13

About 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid

2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid (PubChem CID 160806886) has the molecular formula C49H44F2N4O7S and a molecular weight of 870.98 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid
PubChem CID160806886
Molecular FormulaC49H44F2N4O7S
Molecular Weight870.98 g/mol
Exact Mass870.29
IUPAC Name2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid
SMILESCCS(=O)(=O)CC(=O)c1c(-c2cccnc2OC)c2cc(C)ccc2n1Cc1ccccc1F.COc1ncccc1-c1c(C(=O)O)n(Cc2ccccc2F)c2ccc(C)cc12
InChIInChI=1S/C26H25FN2O4S.C23H19FN2O3/c1-4-34(31,32)16-23(30)25-24(19-9-7-13-28-26(19)33-3)20-14-17(2)11-12-22(20)29(25)15-18-8-5-6-10-21(18)27;1-14-9-10-19-17(12-14)20(16-7-5-11-25-22(16)29-2)21(23(27)28)26(19)13-15-6-3-4-8-18(15)24/h5-14H,4,15-16H2,1-3H3;3-12H,13H2,1-2H3,(H,27,28)
InChIKeySDURAWCSMUSZHM-UHFFFAOYSA-N
XLogP9.73
TPSA142.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.98
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid with MolForge

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Related Compounds

15-Ethyl-11-[(2,3,6-trifluoro-5-methylsulfonylphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25216656
1-[(2-Fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid
CID 58132226
1-[1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone
CID 58132240
1-[(2,5-Difluorophenyl)methyl]-5-ethyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
CID 58132251
1-[1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indol-2-yl]-2-methylsulfonylethanone
CID 58132288
N-[3-[2-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-oxoethyl]sulfonylphenyl]methanesulfonamide
CID 58132311
1-[5-Ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-6-methyl-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
CID 58132392
1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid
CID 58132423
5-Ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
CID 58132519
1-[(2,5-Difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
CID 58132522
2-Ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone
CID 58132635
2-(3-Aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone
CID 58132677

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
The IUPAC name of 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid (CID 160806886) is 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
The canonical SMILES for 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid is CCS(=O)(=O)CC(=O)c1c(-c2cccnc2OC)c2cc(C)ccc2n1Cc1ccccc1F.COc1ncccc1-c1c(C(=O)O)n(Cc2ccccc2F)c2ccc(C)cc12.
What is the InChIKey of 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
The InChIKey is SDURAWCSMUSZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S.C23H19FN2O3/c1-4-34(31,32)16-23(30)25-24(19-9-7-13-28-26(19)33-3)20-14-17(2)11-12-22(20)29(25)15-18-8-5-6-10-21(18)27;1-14-9-10-19-17(12-14)20(16-7-5-11-25-22(16)29-2)21(23(27)28)26(19)13-15-6-3-4-8-18(15)24/h5-14H,4,15-16H2,1-3H3;3-12H,13H2,1-2H3,(H,27,28).
What are the key properties of 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid?
2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid has a molecular weight of 870.98 g/mol, XLogP of 9.73, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-[1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindol-2-yl]ethanone;1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 160806886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).