(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone

C23H27N3O4S — CID 26868969

IUPAC(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-30-19-6-8-20(9-7-19)31(28,29)26-13-11-25(12-14-26)23(27)18-5-10-22-21(15-18)16(2)17(3)24-22/h5-10,15,24H,4,11-14H2,1-3H3
InChIKeyABBLWOJZJRLTCU-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.33
Rot. Bonds5

About (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone

(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26868969) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26868969
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-30-19-6-8-20(9-7-19)31(28,29)26-13-11-25(12-14-26)23(27)18-5-10-22-21(15-18)16(2)17(3)24-22/h5-10,15,24H,4,11-14H2,1-3H3
InChIKeyABBLWOJZJRLTCU-UHFFFAOYSA-N
XLogP3.33
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 17406284
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904304
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55445592
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55770760
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 16550716

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 26868969) is (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ABBLWOJZJRLTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-30-19-6-8-20(9-7-19)31(28,29)26-13-11-25(12-14-26)23(27)18-5-10-22-21(15-18)16(2)17(3)24-22/h5-10,15,24H,4,11-14H2,1-3H3.
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 441.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26868969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).