[1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone

C31H25FN4O3S — CID 18993302

IUPAC[1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone
SMILESCCS(=O)(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C31H25FN4O3S/c1-3-40(38,39)36-19-27(26-13-10-24(16-30(26)36)22-8-11-25(32)12-9-22)31(37)23-6-4-21(5-7-23)18-35-20(2)34-28-17-33-15-14-29(28)35/h4-17,19H,3,18H2,1-2H3
InChIKeyWVTXXFSSCAISPS-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.98
Rot. Bonds7

About [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone

[1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone (PubChem CID 18993302) has the molecular formula C31H25FN4O3S and a molecular weight of 552.63 g/mol. Its IUPAC name is [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone
PubChem CID18993302
Molecular FormulaC31H25FN4O3S
Molecular Weight552.63 g/mol
Exact Mass552.16
IUPAC Name[1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone
SMILESCCS(=O)(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C31H25FN4O3S/c1-3-40(38,39)36-19-27(26-13-10-24(16-30(26)36)22-8-11-25(32)12-9-22)31(37)23-6-4-21(5-7-23)18-35-20(2)34-28-17-33-15-14-29(28)35/h4-17,19H,3,18H2,1-2H3
InChIKeyWVTXXFSSCAISPS-UHFFFAOYSA-N
XLogP5.98
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
The IUPAC name of [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone (CID 18993302) is [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone is CCS(=O)(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
The InChIKey is WVTXXFSSCAISPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3S/c1-3-40(38,39)36-19-27(26-13-10-24(16-30(26)36)22-8-11-25(32)12-9-22)31(37)23-6-4-21(5-7-23)18-35-20(2)34-28-17-33-15-14-29(28)35/h4-17,19H,3,18H2,1-2H3.
What are the key properties of [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
[1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone has a molecular weight of 552.63 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-6-(4-fluorophenyl)indol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 18993302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).