1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C36H37FN8O4 — CID 177170726

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170726) has the molecular formula C36H37FN8O4 and a molecular weight of 664.74 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177170726
• Molecular Formula: C36H37FN8O4
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.29
• IUPAC Name: 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cnccc4OC)CC3)cc12
• InChI: InChI=1S/C36H37FN8O4/c1-48-31-8-4-3-7-25(31)27-20-26(24-6-5-13-44(23-24)33(46)10-14-45-15-12-39-41-45)34(37)35-28(27)21-29(40-35)36(47)43-18-16-42(17-19-43)30-22-38-11-9-32(30)49-2/h3-4,6-9,11-12,15,20-22,40H,5,10,13-14,16-19,23H2,1-2H3
• InChIKey: UBFWTVASETXWRL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170726) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cnccc4OC)CC3)cc12.

What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is UBFWTVASETXWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O4/c1-48-31-8-4-3-7-25(31)27-20-26(24-6-5-13-44(23-24)33(46)10-14-45-15-12-39-41-45)34(37)35-28(27)21-29(40-35)36(47)43-18-16-42(17-19-43)30-22-38-11-9-32(30)49-2/h3-4,6-9,11-12,15,20-22,40H,5,10,13-14,16-19,23H2,1-2H3.

What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 664.74 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).