N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide

C24H27N3O6S — CID 53004989

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
SMILESO=C(CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc21)N1CCCC1
InChIInChI=1S/C24H27N3O6S/c28-23(26-10-1-2-11-26)7-8-24(29)27-12-9-18-14-19(4-5-20(18)27)34(30,31)25-15-17-3-6-21-22(13-17)33-16-32-21/h3-6,13-14,25H,1-2,7-12,15-16H2
InChIKeyLWRZMPIYOJJYJO-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.19
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 53004989) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
PubChem CID53004989
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
SMILESO=C(CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc21)N1CCCC1
InChIInChI=1S/C24H27N3O6S/c28-23(26-10-1-2-11-26)7-8-24(29)27-12-9-18-14-19(4-5-20(18)27)34(30,31)25-15-17-3-6-21-22(13-17)33-16-32-21/h3-6,13-14,25H,1-2,7-12,15-16H2
InChIKeyLWRZMPIYOJJYJO-UHFFFAOYSA-N
XLogP2.19
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53030615
N-[(4-methylphenyl)methyl]-1-(4-oxo-4-piperidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025447
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(furan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 53025616
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 53025638
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 20856565
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53057564
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 53025625
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-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 53057581
N-tert-butyl-1-(4-morpholin-4-yl-4-oxobutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53005009
N-[(3-methoxyphenyl)methyl]-1-[4-(4-methylpiperidin-1-yl)-4-oxobutanoyl]-2,3-dihydroindole-5-sulfonamide
CID 53025513
5-[5-[(4-methylphenyl)methylsulfamoyl]-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
CID 4120901

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide (CID 53004989) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide is O=C(CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc21)N1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide?
The InChIKey is LWRZMPIYOJJYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c28-23(26-10-1-2-11-26)7-8-24(29)27-12-9-18-14-19(4-5-20(18)27)34(30,31)25-15-17-3-6-21-22(13-17)33-16-32-21/h3-6,13-14,25H,1-2,7-12,15-16H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 485.56 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 53004989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).