1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole

C20H19F2N3O2S — CID 9381782

IUPAC1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole
SMILESCc1nn(Cc2cccc(F)c2F)c(C)c1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19F2N3O2S/c1-13-20(28(26,27)25-11-10-15-6-3-4-9-18(15)25)14(2)24(23-13)12-16-7-5-8-17(21)19(16)22/h3-9H,10-12H2,1-2H3
InChIKeyDPUAJWBPBSSHKS-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.58
Rot. Bonds4

About 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole

1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole (PubChem CID 9381782) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole
PubChem CID9381782
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole
SMILESCc1nn(Cc2cccc(F)c2F)c(C)c1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19F2N3O2S/c1-13-20(28(26,27)25-11-10-15-6-3-4-9-18(15)25)14(2)24(23-13)12-16-7-5-8-17(21)19(16)22/h3-9H,10-12H2,1-2H3
InChIKeyDPUAJWBPBSSHKS-UHFFFAOYSA-N
XLogP3.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole?
The IUPAC name of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole (CID 9381782) is 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole?
The canonical SMILES for 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole is Cc1nn(Cc2cccc(F)c2F)c(C)c1S(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole?
The InChIKey is DPUAJWBPBSSHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-13-20(28(26,27)25-11-10-15-6-3-4-9-18(15)25)14(2)24(23-13)12-16-7-5-8-17(21)19(16)22/h3-9H,10-12H2,1-2H3.
What are the key properties of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole?
1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole has a molecular weight of 403.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 9381782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).