[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone

C21H21F2N3O3S — CID 134032999

IUPAC[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH]c2c1
InChIInChI=1S/C21H21F2N3O3S/c1-13-9-14(2)16-12-19(24-18(16)10-13)21(27)25-5-7-26(8-6-25)30(28,29)20-4-3-15(22)11-17(20)23/h3-4,9-12,24H,5-8H2,1-2H3
InChIKeyWQMJSWNKYMFHEV-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.21
Rot. Bonds3

About [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone (PubChem CID 134032999) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
PubChem CID134032999
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH]c2c1
InChIInChI=1S/C21H21F2N3O3S/c1-13-9-14(2)16-12-19(24-18(16)10-13)21(27)25-5-7-26(8-6-25)30(28,29)20-4-3-15(22)11-17(20)23/h3-4,9-12,24H,5-8H2,1-2H3
InChIKeyWQMJSWNKYMFHEV-UHFFFAOYSA-N
XLogP3.21
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
The IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone (CID 134032999) is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone is Cc1cc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH]c2c1.
What is the InChIKey of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
The InChIKey is WQMJSWNKYMFHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-13-9-14(2)16-12-19(24-18(16)10-13)21(27)25-5-7-26(8-6-25)30(28,29)20-4-3-15(22)11-17(20)23/h3-4,9-12,24H,5-8H2,1-2H3.
What are the key properties of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone has a molecular weight of 433.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 134032999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).