1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one

C30H28FN3O3 — CID 16595064

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one (PubChem CID 16595064) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
• PubChem CID: 16595064
• Molecular Formula: C30H28FN3O3
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.21
• IUPAC Name: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
• SMILES: COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
• InChI: InChI=1S/C30H28FN3O3/c1-36-22-9-6-19(7-10-22)29-23(24-18-21(31)8-12-25(24)32-29)11-13-28(35)34-16-14-20(15-17-34)30-33-26-4-2-3-5-27(26)37-30/h2-10,12,18,20,32H,11,13-17H2,1H3
• InChIKey: OOCOIERVYIKILA-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one?

The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one (CID 16595064) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one.

What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one?

The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one is COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.

What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one?

The InChIKey is OOCOIERVYIKILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-36-22-9-6-19(7-10-22)29-23(24-18-21(31)8-12-25(24)32-29)11-13-28(35)34-16-14-20(15-17-34)30-33-26-4-2-3-5-27(26)37-30/h2-10,12,18,20,32H,11,13-17H2,1H3.

What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one?

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one has a molecular weight of 497.57 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one is sourced from PubChem (CID 16595064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).