2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one

C22H26N4O5S — CID 55973986

About 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one

2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 55973986) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
• PubChem CID: 55973986
• Molecular Formula: C22H26N4O5S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
• SMILES: COc1cccc(COC(C)C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c1
• InChI: InChI=1S/C22H26N4O5S/c1-16(31-15-17-5-3-6-18(13-17)30-2)22(27)25-9-11-26(12-10-25)32(28,29)20-14-24-21-19(20)7-4-8-23-21/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,23,24)
• InChIKey: MSKRYPGPYKLHOR-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one (CID 55973986) is 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one is COc1cccc(COC(C)C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c1.

What is the InChIKey of 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one?

The InChIKey is MSKRYPGPYKLHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-16(31-15-17-5-3-6-18(13-17)30-2)22(27)25-9-11-26(12-10-25)32(28,29)20-14-24-21-19(20)7-4-8-23-21/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,23,24).

What are the key properties of 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one?

2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 458.54 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55973986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).