ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C17H15BrClFN4O2 — CID 155413038

IUPACethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(Br)c(F)c2n1
InChIInChI=1S/C17H15BrClFN4O2/c1-2-26-17(25)16(15-12-4-3-5-23(12)8-21-15)24-7-9-11(19)6-10(18)13(20)14(9)22-24/h6-8,16H,2-5H2,1H3
InChIKeyIPHWWMYLKXPQDK-UHFFFAOYSA-N
MW441.69 g/mol
LogP3.89
Rot. Bonds4

About ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 155413038) has the molecular formula C17H15BrClFN4O2 and a molecular weight of 441.69 g/mol. Its IUPAC name is ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
PubChem CID155413038
Molecular FormulaC17H15BrClFN4O2
Molecular Weight441.69 g/mol
Exact Mass440.01
IUPAC Nameethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(Br)c(F)c2n1
InChIInChI=1S/C17H15BrClFN4O2/c1-2-26-17(25)16(15-12-4-3-5-23(12)8-21-15)24-7-9-11(19)6-10(18)13(20)14(9)22-24/h6-8,16H,2-5H2,1H3
InChIKeyIPHWWMYLKXPQDK-UHFFFAOYSA-N
XLogP3.89
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 155413038) is ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(Br)c(F)c2n1.
What is the InChIKey of ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The InChIKey is IPHWWMYLKXPQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN4O2/c1-2-26-17(25)16(15-12-4-3-5-23(12)8-21-15)24-7-9-11(19)6-10(18)13(20)14(9)22-24/h6-8,16H,2-5H2,1H3.
What are the key properties of ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 441.69 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-4-chloro-7-fluoroindazol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 155413038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).