1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one

C36H34FN5O2 — CID 153498771

About 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one

1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one (PubChem CID 153498771) has the molecular formula C36H34FN5O2 and a molecular weight of 587.70 g/mol. Its IUPAC name is 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one
• PubChem CID: 153498771
• Molecular Formula: C36H34FN5O2
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.27
• IUPAC Name: 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one
• SMILES: CCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)CC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
• InChI: InChI=1S/C36H34FN5O2/c1-4-31(43)28-21-39-36(42(22-24-12-8-6-9-13-24)23-25-14-10-7-11-15-25)34-27(28)20-30(40-34)33-29(37)18-26(19-32(33)44-5-2)35-38-16-17-41(35)3/h6-21,40H,4-5,22-23H2,1-3H3
• InChIKey: HOIHWUZJORYWTQ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one?

The IUPAC name of 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one (CID 153498771) is 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one.

What is the SMILES notation for 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one?

The canonical SMILES for 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one is CCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)CC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1.

What is the InChIKey of 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one?

The InChIKey is HOIHWUZJORYWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O2/c1-4-31(43)28-21-39-36(42(22-24-12-8-6-9-13-24)23-25-14-10-7-11-15-25)34-27(28)20-30(40-34)33-29(37)18-26(19-32(33)44-5-2)35-38-16-17-41(35)3/h6-21,40H,4-5,22-23H2,1-3H3.

What are the key properties of 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one?

1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one has a molecular weight of 587.70 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]propan-1-one is sourced from PubChem (CID 153498771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).