methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate

C17H23BrN2O4S — CID 130309963

IUPACmethyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate
SMILESC=C(C)N1CCc2cc(Br)c(S(=O)(=O)N[C@@H](C(=O)OC)C(C)C)cc21
InChIInChI=1S/C17H23BrN2O4S/c1-10(2)16(17(21)24-5)19-25(22,23)15-9-14-12(8-13(15)18)6-7-20(14)11(3)4/h8-10,16,19H,3,6-7H2,1-2,4-5H3/t16-/m1/s1
InChIKeyPLBVXFBTGNXQGA-MRXNPFEDSA-N
MW431.35 g/mol
LogP2.82
Rot. Bonds6

About methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate

methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 130309963) has the molecular formula C17H23BrN2O4S and a molecular weight of 431.35 g/mol. Its IUPAC name is methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate
PubChem CID130309963
Molecular FormulaC17H23BrN2O4S
Molecular Weight431.35 g/mol
Exact Mass430.06
IUPAC Namemethyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate
SMILESC=C(C)N1CCc2cc(Br)c(S(=O)(=O)N[C@@H](C(=O)OC)C(C)C)cc21
InChIInChI=1S/C17H23BrN2O4S/c1-10(2)16(17(21)24-5)19-25(22,23)15-9-14-12(8-13(15)18)6-7-20(14)11(3)4/h8-10,16,19H,3,6-7H2,1-2,4-5H3/t16-/m1/s1
InChIKeyPLBVXFBTGNXQGA-MRXNPFEDSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate (CID 130309963) is methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate is C=C(C)N1CCc2cc(Br)c(S(=O)(=O)N[C@@H](C(=O)OC)C(C)C)cc21.
What is the InChIKey of methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate?
The InChIKey is PLBVXFBTGNXQGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23BrN2O4S/c1-10(2)16(17(21)24-5)19-25(22,23)15-9-14-12(8-13(15)18)6-7-20(14)11(3)4/h8-10,16,19H,3,6-7H2,1-2,4-5H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate?
methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 431.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 130309963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).