1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone

C22H29N5O2 — CID 155496329

About 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone (PubChem CID 155496329) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone
• PubChem CID: 155496329
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone
• SMILES: CN(C)C[C@@H]1OCCN(C(=O)Cc2cn(C)c3ccccc23)[C@H]1c1cnn(C)c1
• InChI: InChI=1S/C22H29N5O2/c1-24(2)15-20-22(17-12-23-26(4)14-17)27(9-10-29-20)21(28)11-16-13-25(3)19-8-6-5-7-18(16)19/h5-8,12-14,20,22H,9-11,15H2,1-4H3/t20-,22-/m0/s1
• InChIKey: XFODIYUUYJTBQD-UNMCSNQZSA-N
• XLogP: 1.98
• TPSA: 55.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone?

The IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone (CID 155496329) is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone.

What is the SMILES notation for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone?

The canonical SMILES for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone is CN(C)C[C@@H]1OCCN(C(=O)Cc2cn(C)c3ccccc23)[C@H]1c1cnn(C)c1.

What is the InChIKey of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone?

The InChIKey is XFODIYUUYJTBQD-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-24(2)15-20-22(17-12-23-26(4)14-17)27(9-10-29-20)21(28)11-16-13-25(3)19-8-6-5-7-18(16)19/h5-8,12-14,20,22H,9-11,15H2,1-4H3/t20-,22-/m0/s1.

What are the key properties of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone?

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone has a molecular weight of 395.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 155496329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).