[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone

C36H27FN4O3S — CID 18993089

IUPAC[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)c3ccc(Cc4nccc5[nH]c(C)nc45)cc3)c3ccc(-c4ccc(F)cc4)cc32)cc1
InChIInChI=1S/C36H27FN4O3S/c1-22-3-14-29(15-4-22)45(43,44)41-21-31(30-16-11-27(20-34(30)41)25-9-12-28(37)13-10-25)36(42)26-7-5-24(6-8-26)19-33-35-32(17-18-38-33)39-23(2)40-35/h3-18,20-21H,19H2,1-2H3,(H,39,40)
InChIKeyGRKPLHMTYHCCEO-UHFFFAOYSA-N
MW614.70 g/mol
LogP7.39
Rot. Bonds7

About [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone

[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone (PubChem CID 18993089) has the molecular formula C36H27FN4O3S and a molecular weight of 614.70 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
PubChem CID18993089
Molecular FormulaC36H27FN4O3S
Molecular Weight614.70 g/mol
Exact Mass614.18
IUPAC Name[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)c3ccc(Cc4nccc5[nH]c(C)nc45)cc3)c3ccc(-c4ccc(F)cc4)cc32)cc1
InChIInChI=1S/C36H27FN4O3S/c1-22-3-14-29(15-4-22)45(43,44)41-21-31(30-16-11-27(20-34(30)41)25-9-12-28(37)13-10-25)36(42)26-7-5-24(6-8-26)19-33-35-32(17-18-38-33)39-23(2)40-35/h3-18,20-21H,19H2,1-2H3,(H,39,40)
InChIKeyGRKPLHMTYHCCEO-UHFFFAOYSA-N
XLogP7.39
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?
The IUPAC name of [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone (CID 18993089) is [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone.
What is the SMILES notation for [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?
The canonical SMILES for [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone is Cc1ccc(S(=O)(=O)n2cc(C(=O)c3ccc(Cc4nccc5[nH]c(C)nc45)cc3)c3ccc(-c4ccc(F)cc4)cc32)cc1.
What is the InChIKey of [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?
The InChIKey is GRKPLHMTYHCCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN4O3S/c1-22-3-14-29(15-4-22)45(43,44)41-21-31(30-16-11-27(20-34(30)41)25-9-12-28(37)13-10-25)36(42)26-7-5-24(6-8-26)19-33-35-32(17-18-38-33)39-23(2)40-35/h3-18,20-21H,19H2,1-2H3,(H,39,40).
What are the key properties of [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?
[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone has a molecular weight of 614.70 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone is sourced from PubChem (CID 18993089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).