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

C30H23FN4O3S — CID 18993200

IUPAC[6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(S(C)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C30H23FN4O3S/c1-19-33-27-16-32-14-13-28(27)34(19)17-20-3-5-22(6-4-20)30(36)26-18-35(39(2,37)38)29-15-23(9-12-25(26)29)21-7-10-24(31)11-8-21/h3-16,18H,17H2,1-2H3
InChIKeyHTUWROSSGXUVNH-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.59
Rot. Bonds6

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

[6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone (PubChem CID 18993200) has the molecular formula C30H23FN4O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone
PubChem CID18993200
Molecular FormulaC30H23FN4O3S
Molecular Weight538.60 g/mol
Exact Mass538.15
IUPAC Name[6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone
SMILESCc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(S(C)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1
InChIInChI=1S/C30H23FN4O3S/c1-19-33-27-16-32-14-13-28(27)34(19)17-20-3-5-22(6-4-20)30(36)26-18-35(39(2,37)38)29-15-23(9-12-25(26)29)21-7-10-24(31)11-8-21/h3-16,18H,17H2,1-2H3
InChIKeyHTUWROSSGXUVNH-UHFFFAOYSA-N
XLogP5.59
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
The IUPAC name of [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone (CID 18993200) is [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(S(C)(=O)=O)c3cc(-c4ccc(F)cc4)ccc23)cc1.
What is the InChIKey of [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
The InChIKey is HTUWROSSGXUVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O3S/c1-19-33-27-16-32-14-13-28(27)34(19)17-20-3-5-22(6-4-20)30(36)26-18-35(39(2,37)38)29-15-23(9-12-25(26)29)21-7-10-24(31)11-8-21/h3-16,18H,17H2,1-2H3.
What are the key properties of [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone?
[6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone has a molecular weight of 538.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-1-methylsulfonylindol-3-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 18993200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).