3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C22H23N3O2 — CID 112535077

About 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 112535077) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• PubChem CID: 112535077
• Molecular Formula: C22H23N3O2
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.18
• IUPAC Name: 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CC=C(c3c[nH]c4cccnc34)CC2)cc1
• InChI: InChI=1S/C22H23N3O2/c1-27-18-7-4-16(5-8-18)6-9-21(26)25-13-10-17(11-14-25)19-15-24-20-3-2-12-23-22(19)20/h2-5,7-8,10,12,15,24H,6,9,11,13-14H2,1H3
• InChIKey: UESATRIOHZMTAY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The IUPAC name of 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 112535077) is 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CC=C(c3c[nH]c4cccnc34)CC2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The InChIKey is UESATRIOHZMTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-18-7-4-16(5-8-18)6-9-21(26)25-13-10-17(11-14-25)19-15-24-20-3-2-12-23-22(19)20/h2-5,7-8,10,12,15,24H,6,9,11,13-14H2,1H3.

What are the key properties of 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 112535077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).