ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate

C14H17BrN4O3 — CID 176571547

IUPACethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate
SMILESCCOC(=O)CCN(C(N)=O)c1nn(C)c2c(Br)cccc12
InChIInChI=1S/C14H17BrN4O3/c1-3-22-11(20)7-8-19(14(16)21)13-9-5-4-6-10(15)12(9)18(2)17-13/h4-6H,3,7-8H2,1-2H3,(H2,16,21)
InChIKeyOFSHLADYFPBKJE-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.17
Rot. Bonds5

About ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate

ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate (PubChem CID 176571547) has the molecular formula C14H17BrN4O3 and a molecular weight of 369.22 g/mol. Its IUPAC name is ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate
PubChem CID176571547
Molecular FormulaC14H17BrN4O3
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Nameethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate
SMILESCCOC(=O)CCN(C(N)=O)c1nn(C)c2c(Br)cccc12
InChIInChI=1S/C14H17BrN4O3/c1-3-22-11(20)7-8-19(14(16)21)13-9-5-4-6-10(15)12(9)18(2)17-13/h4-6H,3,7-8H2,1-2H3,(H2,16,21)
InChIKeyOFSHLADYFPBKJE-UHFFFAOYSA-N
XLogP2.17
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate (CID 176571547) is ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate is CCOC(=O)CCN(C(N)=O)c1nn(C)c2c(Br)cccc12.
What is the InChIKey of ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate?
The InChIKey is OFSHLADYFPBKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O3/c1-3-22-11(20)7-8-19(14(16)21)13-9-5-4-6-10(15)12(9)18(2)17-13/h4-6H,3,7-8H2,1-2H3,(H2,16,21).
What are the key properties of ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate?
ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate has a molecular weight of 369.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-bromo-1-methylindazol-3-yl)-carbamoylamino]propanoate is sourced from PubChem (CID 176571547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).