6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one

C11H8FN3O3S — CID 175288625

IUPAC6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESCS(=O)(=O)c1nc2[nH]c3ccc(F)cc3c2c(=O)[nH]1
InChIInChI=1S/C11H8FN3O3S/c1-19(17,18)11-14-9-8(10(16)15-11)6-4-5(12)2-3-7(6)13-9/h2-4H,1H3,(H2,13,14,15,16)
InChIKeyMMBIFCXNYDQZBI-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.95
Rot. Bonds1

About 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one

6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one (PubChem CID 175288625) has the molecular formula C11H8FN3O3S and a molecular weight of 281.27 g/mol. Its IUPAC name is 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one
PubChem CID175288625
Molecular FormulaC11H8FN3O3S
Molecular Weight281.27 g/mol
Exact Mass281.03
IUPAC Name6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESCS(=O)(=O)c1nc2[nH]c3ccc(F)cc3c2c(=O)[nH]1
InChIInChI=1S/C11H8FN3O3S/c1-19(17,18)11-14-9-8(10(16)15-11)6-4-5(12)2-3-7(6)13-9/h2-4H,1H3,(H2,13,14,15,16)
InChIKeyMMBIFCXNYDQZBI-UHFFFAOYSA-N
XLogP0.95
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3H,4H,9H-pyrimido[4,5-b]indol-4-one
CID 135436036
N-[(4-fluorophenyl)sulfamoyl]-2-methyl-1H-indole-3-carboxamide
CID 2768259
N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
CID 137100785
1H-Pyrimido[4,5-b]indole-2,4(3H,9H)-dione
CID 387240
2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 2341713
2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135538524
(2-amino-1H-indol-3-yl)-piperidin-1-ylmethanone
CID 155511215
2-Mercapto-6-methyl-9H-pyrimido[4,5-b]indol-4-ol
CID 3005186
N-[7-[2-(4-fluorophenyl)-2-oxoacetyl]-3-phenyl-1H-indol-2-yl]-N-methylmethanesulfonamide
CID 134848694
N-[7-[2-(3-fluorophenyl)-2-oxoacetyl]-3-phenyl-1H-indol-2-yl]-N-methylmethanesulfonamide
CID 134848696
2-Amino-5-(4-fluorophenyl)-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137275791
2-Aminoindole-3-carboxamide
CID 21862598

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The IUPAC name of 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one (CID 175288625) is 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The canonical SMILES for 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one is CS(=O)(=O)c1nc2[nH]c3ccc(F)cc3c2c(=O)[nH]1.
What is the InChIKey of 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
The InChIKey is MMBIFCXNYDQZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3S/c1-19(17,18)11-14-9-8(10(16)15-11)6-4-5(12)2-3-7(6)13-9/h2-4H,1H3,(H2,13,14,15,16).
What are the key properties of 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one?
6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one has a molecular weight of 281.27 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 175288625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).