[3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C25H22N4O4S — CID 118671792

IUPAC[3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCS(=O)(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3C[C@H]4C[C@@H]3CO4)ccc12
InChIInChI=1S/C25H22N4O4S/c1-34(31,32)23-14-29(25-26-11-18(12-27-25)16-5-3-2-4-6-16)22-9-17(7-8-21(22)23)24(30)28-13-20-10-19(28)15-33-20/h2-9,11-12,14,19-20H,10,13,15H2,1H3/t19-,20-/m1/s1
InChIKeyIXYGVOMKBXYVAY-WOJBJXKFSA-N
MW474.54 g/mol
LogP3.10
Rot. Bonds4

About [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 118671792) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID118671792
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name[3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCS(=O)(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3C[C@H]4C[C@@H]3CO4)ccc12
InChIInChI=1S/C25H22N4O4S/c1-34(31,32)23-14-29(25-26-11-18(12-27-25)16-5-3-2-4-6-16)22-9-17(7-8-21(22)23)24(30)28-13-20-10-19(28)15-33-20/h2-9,11-12,14,19-20H,10,13,15H2,1H3/t19-,20-/m1/s1
InChIKeyIXYGVOMKBXYVAY-WOJBJXKFSA-N
XLogP3.10
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
CID 144998466
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118671789
[3-[2-(6-tert-butylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 170785217
(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160451
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 141472007
(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245156
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676894
(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122271134
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 170785268
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727

Frequently Asked Questions

What is the IUPAC name of [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 118671792) is [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is CS(=O)(=O)c1cn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3C[C@H]4C[C@@H]3CO4)ccc12.
What is the InChIKey of [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is IXYGVOMKBXYVAY-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-34(31,32)23-14-29(25-26-11-18(12-27-25)16-5-3-2-4-6-16)22-9-17(7-8-21(22)23)24(30)28-13-20-10-19(28)15-33-20/h2-9,11-12,14,19-20H,10,13,15H2,1H3/t19-,20-/m1/s1.
What are the key properties of [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 474.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfonyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 118671792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).