ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C28H29ClFN5O3 — CID 155412972

About ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 155412972) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• PubChem CID: 155412972
• Molecular Formula: C28H29ClFN5O3
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.19
• IUPAC Name: ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• SMILES: CCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(C)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
• InChI: InChI=1S/C28H29ClFN5O3/c1-3-38-28(36)27(26-23-13-19(30)14-34(23)16-31-26)35-15-22-17(2)12-21(24(29)25(22)32-35)18-4-6-20(7-5-18)33-8-10-37-11-9-33/h4-7,12,15-16,19,27H,3,8-11,13-14H2,1-2H3
• InChIKey: WOCZITGRTVMEEP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The IUPAC name of ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 155412972) is ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

What is the SMILES notation for ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The canonical SMILES for ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(C)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1.

What is the InChIKey of ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The InChIKey is WOCZITGRTVMEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-3-38-28(36)27(26-23-13-19(30)14-34(23)16-31-26)35-15-22-17(2)12-21(24(29)25(22)32-35)18-4-6-20(7-5-18)33-8-10-37-11-9-33/h4-7,12,15-16,19,27H,3,8-11,13-14H2,1-2H3.

What are the key properties of ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 538.02 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 155412972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).