ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate

C28H34BrN5O6S — CID 56962450

IUPACethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C28H34BrN5O6S/c1-4-40-26(36)13-12-25(35)31-14-5-15-33(41(3,38)39)24-17-23-22(16-21(24)18-6-7-18)27(28(37)30-2)34(32-23)20-10-8-19(29)9-11-20/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,30,37)(H,31,35)
InChIKeyIRYDWTRHIRJSCG-UHFFFAOYSA-N
MW648.58 g/mol
LogP3.64
Rot. Bonds13

About ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate

ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate (PubChem CID 56962450) has the molecular formula C28H34BrN5O6S and a molecular weight of 648.58 g/mol. Its IUPAC name is ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate
PubChem CID56962450
Molecular FormulaC28H34BrN5O6S
Molecular Weight648.58 g/mol
Exact Mass647.14
IUPAC Nameethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C28H34BrN5O6S/c1-4-40-26(36)13-12-25(35)31-14-5-15-33(41(3,38)39)24-17-23-22(16-21(24)18-6-7-18)27(28(37)30-2)34(32-23)20-10-8-19(29)9-11-20/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,30,37)(H,31,35)
InChIKeyIRYDWTRHIRJSCG-UHFFFAOYSA-N
XLogP3.64
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate (CID 56962450) is ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate?
The InChIKey is IRYDWTRHIRJSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN5O6S/c1-4-40-26(36)13-12-25(35)31-14-5-15-33(41(3,38)39)24-17-23-22(16-21(24)18-6-7-18)27(28(37)30-2)34(32-23)20-10-8-19(29)9-11-20/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,30,37)(H,31,35).
What are the key properties of ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate?
ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate has a molecular weight of 648.58 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-4-oxobutanoate is sourced from PubChem (CID 56962450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).