ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate

C25H22FN3O3 — CID 169391893

About ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391893) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 169391893
• Molecular Formula: C25H22FN3O3
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.16
• IUPAC Name: ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2ccn(Cc3ccccc3F)c2c1
• InChI: InChI=1S/C25H22FN3O3/c1-3-31-25(30)22-15(2)32-24(28)19(13-27)23(22)17-9-8-16-10-11-29(21(16)12-17)14-18-6-4-5-7-20(18)26/h4-12,23H,3,14,28H2,1-2H3
• InChIKey: PHVZGLBCPHWXJH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate (CID 169391893) is ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2ccn(Cc3ccccc3F)c2c1.

What is the InChIKey of ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is PHVZGLBCPHWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-3-31-25(30)22-15(2)32-24(28)19(13-27)23(22)17-9-8-16-10-11-29(21(16)12-17)14-18-6-4-5-7-20(18)26/h4-12,23H,3,14,28H2,1-2H3.

What are the key properties of ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate?

ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).