ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate

C20H22N2O5S — CID 15997786

IUPACethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)15-6-5-7-17(11-15)21-28(25,26)18-8-9-19-16(12-18)10-13(2)22(19)14(3)23/h5-9,11-13,21H,4,10H2,1-3H3
InChIKeyMGFMUJNTZJMHOP-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.96
Rot. Bonds5

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

ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate (PubChem CID 15997786) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate
PubChem CID15997786
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)15-6-5-7-17(11-15)21-28(25,26)18-8-9-19-16(12-18)10-13(2)22(19)14(3)23/h5-9,11-13,21H,4,10H2,1-3H3
InChIKeyMGFMUJNTZJMHOP-UHFFFAOYSA-N
XLogP2.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate (CID 15997786) is ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1.
What is the InChIKey of ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate?
The InChIKey is MGFMUJNTZJMHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-27-20(24)15-6-5-7-17(11-15)21-28(25,26)18-8-9-19-16(12-18)10-13(2)22(19)14(3)23/h5-9,11-13,21H,4,10H2,1-3H3.
What are the key properties of ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate?
ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 15997786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).