methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate

C19H19BrN2O5S — CID 15987766

IUPACmethyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccccc3C(=O)OC)c21
InChIInChI=1S/C19H19BrN2O5S/c1-3-17(23)22-9-8-12-10-13(20)11-16(18(12)22)28(25,26)21-15-7-5-4-6-14(15)19(24)27-2/h4-7,10-11,21H,3,8-9H2,1-2H3
InChIKeyRHKXZNSIHRWGHX-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.34
Rot. Bonds5

About methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate

methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate (PubChem CID 15987766) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate
PubChem CID15987766
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Namemethyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccccc3C(=O)OC)c21
InChIInChI=1S/C19H19BrN2O5S/c1-3-17(23)22-9-8-12-10-13(20)11-16(18(12)22)28(25,26)21-15-7-5-4-6-14(15)19(24)27-2/h4-7,10-11,21H,3,8-9H2,1-2H3
InChIKeyRHKXZNSIHRWGHX-UHFFFAOYSA-N
XLogP3.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate (CID 15987766) is methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccccc3C(=O)OC)c21.
What is the InChIKey of methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate?
The InChIKey is RHKXZNSIHRWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-3-17(23)22-9-8-12-10-13(20)11-16(18(12)22)28(25,26)21-15-7-5-4-6-14(15)19(24)27-2/h4-7,10-11,21H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate?
methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate has a molecular weight of 467.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonylamino]benzoate is sourced from PubChem (CID 15987766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).