1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione

C22H23N3O4S — CID 43063930

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-7-9-17(10-8-15)30(28,29)25-13-11-24(12-14-25)22(27)21(26)20-16(2)23-19-6-4-3-5-18(19)20/h3-10,23H,11-14H2,1-2H3
InChIKeyRLNRBKIVZXJIRP-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.50
Rot. Bonds4

About 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione

1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione (PubChem CID 43063930) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
PubChem CID43063930
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-7-9-17(10-8-15)30(28,29)25-13-11-24(12-14-25)22(27)21(26)20-16(2)23-19-6-4-3-5-18(19)20/h3-10,23H,11-14H2,1-2H3
InChIKeyRLNRBKIVZXJIRP-UHFFFAOYSA-N
XLogP2.50
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 166210029
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole-3-carboxamide
CID 24617781
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 4916613
(2-methyl-1H-indol-3-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 134044753
2-(2-methyl-1H-indol-3-yl)-2-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 55650137
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 38031159
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 55650120
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7117507
2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 20867201
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166189545
(2-methyl-1H-indol-3-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804851

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione (CID 43063930) is 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione?
The InChIKey is RLNRBKIVZXJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-7-9-17(10-8-15)30(28,29)25-13-11-24(12-14-25)22(27)21(26)20-16(2)23-19-6-4-3-5-18(19)20/h3-10,23H,11-14H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione?
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione has a molecular weight of 425.51 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 43063930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).