3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C21H23N3O6S — CID 3236751

IUPAC3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C21H23N3O6S/c1-14(25)24-9-7-15-12-17(3-4-18(15)24)31(27,28)22-8-6-21(26)23-16-2-5-19-20(13-16)30-11-10-29-19/h2-5,12-13,22H,6-11H2,1H3,(H,23,26)
InChIKeyHIABVJFJFMSISM-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.67
Rot. Bonds6

About 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 3236751) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID3236751
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C21H23N3O6S/c1-14(25)24-9-7-15-12-17(3-4-18(15)24)31(27,28)22-8-6-21(26)23-16-2-5-19-20(13-16)30-11-10-29-19/h2-5,12-13,22H,6-11H2,1H3,(H,23,26)
InChIKeyHIABVJFJFMSISM-UHFFFAOYSA-N
XLogP1.67
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 3236751) is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is HIABVJFJFMSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14(25)24-9-7-15-12-17(3-4-18(15)24)31(27,28)22-8-6-21(26)23-16-2-5-19-20(13-16)30-11-10-29-19/h2-5,12-13,22H,6-11H2,1H3,(H,23,26).
What are the key properties of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 445.50 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 3236751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).