1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione

C25H37N3O4S — CID 53025613

IUPAC1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C25H37N3O4S/c1-2-21-9-5-8-17-28(21)33(31,32)22-10-11-23-20(19-22)14-18-27(23)25(30)13-12-24(29)26-15-6-3-4-7-16-26/h10-11,19,21H,2-9,12-18H2,1H3
InChIKeyXLQWMNBRFNGRQW-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.71
Rot. Bonds6

About 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione

1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione (PubChem CID 53025613) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
PubChem CID53025613
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Name1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C25H37N3O4S/c1-2-21-9-5-8-17-28(21)33(31,32)22-10-11-23-20(19-22)14-18-27(23)25(30)13-12-24(29)26-15-6-3-4-7-16-26/h10-11,19,21H,2-9,12-18H2,1H3
InChIKeyXLQWMNBRFNGRQW-UHFFFAOYSA-N
XLogP3.71
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione with MolForge

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Related Compounds

5-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
CID 126457259
1-[5-(2-ethylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110429038
1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
CID 53030619
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637
1-(4-methylpiperidin-1-yl)-4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025499
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53057564
N-cycloheptyl-1-[4-(4-methylpiperidin-1-yl)-4-oxobutanoyl]-2,3-dihydroindole-5-sulfonamide
CID 53057540
1-[6-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15997303
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
1-[5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 119990877
N-(2-methoxyethyl)-1-(4-oxo-4-piperidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025463
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 53025625

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione (CID 53025613) is 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione is CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
The InChIKey is XLQWMNBRFNGRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-2-21-9-5-8-17-28(21)33(31,32)22-10-11-23-20(19-22)14-18-27(23)25(30)13-12-24(29)26-15-6-3-4-7-16-26/h10-11,19,21H,2-9,12-18H2,1H3.
What are the key properties of 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione has a molecular weight of 475.66 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione is sourced from PubChem (CID 53025613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).