1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione

C22H26N2O4S2 — CID 55438635

IUPAC1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)s1
InChIInChI=1S/C22H26N2O4S2/c1-16-5-9-21(29-16)20(25)8-10-22(26)24-14-11-17-15-18(6-7-19(17)24)30(27,28)23-12-3-2-4-13-23/h5-7,9,15H,2-4,8,10-14H2,1H3
InChIKeyGGTQOGQPCWWDSA-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.78
Rot. Bonds6

About 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione

1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione (PubChem CID 55438635) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
PubChem CID55438635
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)s1
InChIInChI=1S/C22H26N2O4S2/c1-16-5-9-21(29-16)20(25)8-10-22(26)24-14-11-17-15-18(6-7-19(17)24)30(27,28)23-12-3-2-4-13-23/h5-7,9,15H,2-4,8,10-14H2,1H3
InChIKeyGGTQOGQPCWWDSA-UHFFFAOYSA-N
XLogP3.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
CID 55438622
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
CID 53030619
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
N-methyl-N-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]thiophene-2-carboxamide
CID 55607363
1-(4-methylpiperidin-1-yl)-4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025499
2-(2-methoxy-5-methylphenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097874
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55438354
2-(4-fluorophenyl)sulfanyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097857
2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 78829310
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
The IUPAC name of 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione (CID 55438635) is 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
The InChIKey is GGTQOGQPCWWDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-16-5-9-21(29-16)20(25)8-10-22(26)24-14-11-17-15-18(6-7-19(17)24)30(27,28)23-12-3-2-4-13-23/h5-7,9,15H,2-4,8,10-14H2,1H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione has a molecular weight of 446.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione is sourced from PubChem (CID 55438635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).