1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione

C22H31N3O4S — CID 53030619

IUPAC1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H31N3O4S/c1-17-8-13-24(14-9-17)30(28,29)19-4-5-20-18(16-19)10-15-25(20)22(27)7-6-21(26)23-11-2-3-12-23/h4-5,16-17H,2-3,6-15H2,1H3
InChIKeySOBQTEYYUIHQMW-UHFFFAOYSA-N
MW433.57 g/mol
LogP2.40
Rot. Bonds5

About 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione

1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione (PubChem CID 53030619) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
PubChem CID53030619
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H31N3O4S/c1-17-8-13-24(14-9-17)30(28,29)19-4-5-20-18(16-19)10-15-25(20)22(27)7-6-21(26)23-11-2-3-12-23/h4-5,16-17H,2-3,6-15H2,1H3
InChIKeySOBQTEYYUIHQMW-UHFFFAOYSA-N
XLogP2.40
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylpiperidin-1-yl)-4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025499
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637
N-cycloheptyl-1-[4-(4-methylpiperidin-1-yl)-4-oxobutanoyl]-2,3-dihydroindole-5-sulfonamide
CID 53057540
1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025613
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylpiperidin-1-yl)-4-oxobutanoyl]-2,3-dihydroindole-5-sulfonamide
CID 53025519
2-(3-methylcyclohexyl)oxy-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 86941530
N-(3,5-dimethylphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindole-1-carboxamide
CID 20888248
1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
CID 55438635
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
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53057564

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione (CID 53030619) is 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione is CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCC2)CC1.
What is the InChIKey of 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The InChIKey is SOBQTEYYUIHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-17-8-13-24(14-9-17)30(28,29)19-4-5-20-18(16-19)10-15-25(20)22(27)7-6-21(26)23-11-2-3-12-23/h4-5,16-17H,2-3,6-15H2,1H3.
What are the key properties of 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione has a molecular weight of 433.57 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 53030619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).