2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole

C18H23N3O3S — CID 126825116

IUPAC2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole
SMILESCC1(C)Cc2ccccc2N1S(=O)(=O)c1cnn(C2CCOCC2)c1
InChIInChI=1S/C18H23N3O3S/c1-18(2)11-14-5-3-4-6-17(14)21(18)25(22,23)16-12-19-20(13-16)15-7-9-24-10-8-15/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyMOHWXPDMZHZAKA-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.76
Rot. Bonds3

About 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole

2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole (PubChem CID 126825116) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole.

Molecular Properties

Compound Name2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole
PubChem CID126825116
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole
SMILESCC1(C)Cc2ccccc2N1S(=O)(=O)c1cnn(C2CCOCC2)c1
InChIInChI=1S/C18H23N3O3S/c1-18(2)11-14-5-3-4-6-17(14)21(18)25(22,23)16-12-19-20(13-16)15-7-9-24-10-8-15/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyMOHWXPDMZHZAKA-UHFFFAOYSA-N
XLogP2.76
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole?
The IUPAC name of 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole (CID 126825116) is 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole.
What is the SMILES notation for 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole?
The canonical SMILES for 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole is CC1(C)Cc2ccccc2N1S(=O)(=O)c1cnn(C2CCOCC2)c1.
What is the InChIKey of 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole?
The InChIKey is MOHWXPDMZHZAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-18(2)11-14-5-3-4-6-17(14)21(18)25(22,23)16-12-19-20(13-16)15-7-9-24-10-8-15/h3-6,12-13,15H,7-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole?
2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole has a molecular weight of 361.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-3H-indole is sourced from PubChem (CID 126825116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).