1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone

C27H35N5O4 — CID 58296441

About 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone

1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone (PubChem CID 58296441) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
• PubChem CID: 58296441
• Molecular Formula: C27H35N5O4
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.27
• IUPAC Name: 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
• SMILES: COc1ccc2[nH]cc(CNCC3CCN(c4ncc(C(=O)COC5CCCCO5)cn4)CC3)c2c1
• InChI: InChI=1S/C27H35N5O4/c1-34-22-5-6-24-23(12-22)20(15-29-24)14-28-13-19-7-9-32(10-8-19)27-30-16-21(17-31-27)25(33)18-36-26-4-2-3-11-35-26/h5-6,12,15-17,19,26,28-29H,2-4,7-11,13-14,18H2,1H3
• InChIKey: VNKDTKVQWDZYKU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?

The IUPAC name of 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone (CID 58296441) is 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone.

What is the SMILES notation for 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?

The canonical SMILES for 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone is COc1ccc2[nH]cc(CNCC3CCN(c4ncc(C(=O)COC5CCCCO5)cn4)CC3)c2c1.

What is the InChIKey of 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?

The InChIKey is VNKDTKVQWDZYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-34-22-5-6-24-23(12-22)20(15-29-24)14-28-13-19-7-9-32(10-8-19)27-30-16-21(17-31-27)25(33)18-36-26-4-2-3-11-35-26/h5-6,12,15-17,19,26,28-29H,2-4,7-11,13-14,18H2,1H3.

What are the key properties of 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?

1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone has a molecular weight of 493.61 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone is sourced from PubChem (CID 58296441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).