ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate

C21H30N4O6S — CID 155900837

IUPACethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1
InChIInChI=1S/C21H30N4O6S/c1-3-19(26)25-10-8-16-15-17(5-6-18(16)25)32(29,30)22-9-7-20(27)23-11-13-24(14-12-23)21(28)31-4-2/h5-6,15,22H,3-4,7-14H2,1-2H3
InChIKeyCIRPUOAUZXVHSE-UHFFFAOYSA-N
MW466.56 g/mol
LogP0.95
Rot. Bonds7

About ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 155900837) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID155900837
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Nameethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1
InChIInChI=1S/C21H30N4O6S/c1-3-19(26)25-10-8-16-15-17(5-6-18(16)25)32(29,30)22-9-7-20(27)23-11-13-24(14-12-23)21(28)31-4-2/h5-6,15,22H,3-4,7-14H2,1-2H3
InChIKeyCIRPUOAUZXVHSE-UHFFFAOYSA-N
XLogP0.95
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate (CID 155900837) is ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1.
What is the InChIKey of ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is CIRPUOAUZXVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-3-19(26)25-10-8-16-15-17(5-6-18(16)25)32(29,30)22-9-7-20(27)23-11-13-24(14-12-23)21(28)31-4-2/h5-6,15,22H,3-4,7-14H2,1-2H3.
What are the key properties of ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 155900837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).