1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone

C25H22BrFN2O4S — CID 58132375

IUPAC1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone
SMILESCCS(=O)(=O)CC(=O)c1c(-c2cccnc2OC)c2cc(Br)ccc2n1Cc1ccccc1F
InChIInChI=1S/C25H22BrFN2O4S/c1-3-34(31,32)15-22(30)24-23(18-8-6-12-28-25(18)33-2)19-13-17(26)10-11-21(19)29(24)14-16-7-4-5-9-20(16)27/h4-13H,3,14-15H2,1-2H3
InChIKeyHZSDDEXTZHBMRG-UHFFFAOYSA-N
MW545.43 g/mol
LogP5.28
Rot. Bonds8

About 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone

1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone (PubChem CID 58132375) has the molecular formula C25H22BrFN2O4S and a molecular weight of 545.43 g/mol. Its IUPAC name is 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone.

Molecular Properties

Compound Name1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone
PubChem CID58132375
Molecular FormulaC25H22BrFN2O4S
Molecular Weight545.43 g/mol
Exact Mass544.05
IUPAC Name1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone
SMILESCCS(=O)(=O)CC(=O)c1c(-c2cccnc2OC)c2cc(Br)ccc2n1Cc1ccccc1F
InChIInChI=1S/C25H22BrFN2O4S/c1-3-34(31,32)15-22(30)24-23(18-8-6-12-28-25(18)33-2)19-13-17(26)10-11-21(19)29(24)14-16-7-4-5-9-20(16)27/h4-13H,3,14-15H2,1-2H3
InChIKeyHZSDDEXTZHBMRG-UHFFFAOYSA-N
XLogP5.28
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-methoxy-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-c]pyridine-2-carboxamide
CID 59490904
1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
CID 58132323
5-bromo-N-ethylsulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132469
ethyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1R,2S)-2-methylcyclopropyl]indole-2-carboxylate
CID 66673325
2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-[1,3]dioxolo[4,5-e]indole-7-carboxamide
CID 59283465
ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate
CID 58132497
1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone
CID 58240863
3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-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;3-methylsulfonylpropane-1-sulfonamide
CID 158857022
3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide
CID 89041218
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
CID 25226741
7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid
CID 59434770
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
CID 143773976

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone?
The IUPAC name of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone (CID 58132375) is 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone.
What is the SMILES notation for 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone?
The canonical SMILES for 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone is CCS(=O)(=O)CC(=O)c1c(-c2cccnc2OC)c2cc(Br)ccc2n1Cc1ccccc1F.
What is the InChIKey of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone?
The InChIKey is HZSDDEXTZHBMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O4S/c1-3-34(31,32)15-22(30)24-23(18-8-6-12-28-25(18)33-2)19-13-17(26)10-11-21(19)29(24)14-16-7-4-5-9-20(16)27/h4-13H,3,14-15H2,1-2H3.
What are the key properties of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone?
1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone has a molecular weight of 545.43 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone is sourced from PubChem (CID 58132375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).