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

C25H30N2O5S — CID 55438622

IUPAC1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C25H30N2O5S/c1-2-32-21-8-6-19(7-9-21)24(28)12-13-25(29)27-17-14-20-18-22(10-11-23(20)27)33(30,31)26-15-4-3-5-16-26/h6-11,18H,2-5,12-17H2,1H3
InChIKeyHIZOAVWOXPAHRK-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.81
Rot. Bonds8

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

1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione (PubChem CID 55438622) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
PubChem CID55438622
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C25H30N2O5S/c1-2-32-21-8-6-19(7-9-21)24(28)12-13-25(29)27-17-14-20-18-22(10-11-23(20)27)33(30,31)26-15-4-3-5-16-26/h6-11,18H,2-5,12-17H2,1H3
InChIKeyHIZOAVWOXPAHRK-UHFFFAOYSA-N
XLogP3.81
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78781598
1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
CID 55438635
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
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
2-(3-fluorophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097851
(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55433921
4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 55438572
2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 78829310
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione (CID 55438622) is 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
The InChIKey is HIZOAVWOXPAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-2-32-21-8-6-19(7-9-21)24(28)12-13-25(29)27-17-14-20-18-22(10-11-23(20)27)33(30,31)26-15-4-3-5-16-26/h6-11,18H,2-5,12-17H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione?
1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione has a molecular weight of 470.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione is sourced from PubChem (CID 55438622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).