cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone

C25H31N3O3S — CID 20853258

IUPACcyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CCC3)CC2)c1
InChIInChI=1S/C25H31N3O3S/c1-18-6-7-19(2)24(16-18)26-12-14-27(15-13-26)32(30,31)22-8-9-23-21(17-22)10-11-28(23)25(29)20-4-3-5-20/h6-9,16-17,20H,3-5,10-15H2,1-2H3
InChIKeyXEMUPYUYXYRHCA-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.50
Rot. Bonds4

About cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone

cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone (PubChem CID 20853258) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
PubChem CID20853258
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Namecyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CCC3)CC2)c1
InChIInChI=1S/C25H31N3O3S/c1-18-6-7-19(2)24(16-18)26-12-14-27(15-13-26)32(30,31)22-8-9-23-21(17-22)10-11-28(23)25(29)20-4-3-5-20/h6-9,16-17,20H,3-5,10-15H2,1-2H3
InChIKeyXEMUPYUYXYRHCA-UHFFFAOYSA-N
XLogP3.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 20855824
cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 20853279
1-[4-[4-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 20853209
[5-(4-aminopiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 71079564
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 26083799
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-(cyclobutanecarbonyl)-N-(2-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 6621685
(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166197392
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 60537839
1-[[1-(cyclobutanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]sulfonyl]-N-cyclopropylpiperidine-4-carboxamide
CID 46361785
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 31288933

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone (CID 20853258) is cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CCC3)CC2)c1.
What is the InChIKey of cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
The InChIKey is XEMUPYUYXYRHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-18-6-7-19(2)24(16-18)26-12-14-27(15-13-26)32(30,31)22-8-9-23-21(17-22)10-11-28(23)25(29)20-4-3-5-20/h6-9,16-17,20H,3-5,10-15H2,1-2H3.
What are the key properties of cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone has a molecular weight of 453.61 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 20853258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).