ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate

C23H27N3O6S — CID 3244011

IUPACethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1
InChIInChI=1S/C23H27N3O6S/c1-3-22(28)26-13-11-16-15-19(8-9-20(16)26)33(30,31)24-12-10-21(27)25-18-7-5-6-17(14-18)23(29)32-4-2/h5-9,14-15,24H,3-4,10-13H2,1-2H3,(H,25,27)
InChIKeyYIMXZVXDSOJWRW-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.47
Rot. Bonds9

About ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate

ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate (PubChem CID 3244011) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate
PubChem CID3244011
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Nameethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1
InChIInChI=1S/C23H27N3O6S/c1-3-22(28)26-13-11-16-15-19(8-9-20(16)26)33(30,31)24-12-10-21(27)25-18-7-5-6-17(14-18)23(29)32-4-2/h5-9,14-15,24H,3-4,10-13H2,1-2H3,(H,25,27)
InChIKeyYIMXZVXDSOJWRW-UHFFFAOYSA-N
XLogP2.47
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate (CID 3244011) is ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1.
What is the InChIKey of ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate?
The InChIKey is YIMXZVXDSOJWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-3-22(28)26-13-11-16-15-19(8-9-20(16)26)33(30,31)24-12-10-21(27)25-18-7-5-6-17(14-18)23(29)32-4-2/h5-9,14-15,24H,3-4,10-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate?
ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate has a molecular weight of 473.55 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoylamino]benzoate is sourced from PubChem (CID 3244011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).