3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

C25H27N3O3 — CID 9437607

About 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 9437607) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
• PubChem CID: 9437607
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
• SMILES: O=C([C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)c2ccccc2O1)N1CCCCC1
• InChI: InChI=1S/C25H27N3O3/c29-24(13-12-18-16-26-20-9-3-2-8-19(18)20)28-17-23(25(30)27-14-6-1-7-15-27)31-22-11-5-4-10-21(22)28/h2-5,8-11,16,23,26H,1,6-7,12-15,17H2/t23-/m1/s1
• InChIKey: QXDOOWHRELOFRH-HSZRJFAPSA-N
• XLogP: 3.91
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

The IUPAC name of 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 9437607) is 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

What is the SMILES notation for 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

The canonical SMILES for 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is O=C([C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)c2ccccc2O1)N1CCCCC1.

What is the InChIKey of 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

The InChIKey is QXDOOWHRELOFRH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-24(13-12-18-16-26-20-9-3-2-8-19(18)20)28-17-23(25(30)27-14-6-1-7-15-27)31-22-11-5-4-10-21(22)28/h2-5,8-11,16,23,26H,1,6-7,12-15,17H2/t23-/m1/s1.

What are the key properties of 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one has a molecular weight of 417.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 9437607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).