3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one

C29H32N4O2S — CID 157413607

About 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one

3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one (PubChem CID 157413607) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one.

Molecular Properties

• Compound Name: 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
• PubChem CID: 157413607
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
• SMILES: Cc1cc(-c2n[nH]c3ccc(CC(=O)C(c4ccsc4)N4CCCC4)cc23)ccc1N1CCOCC1
• InChI: InChI=1S/C29H32N4O2S/c1-20-16-22(5-7-26(20)32-11-13-35-14-12-32)28-24-17-21(4-6-25(24)30-31-28)18-27(34)29(23-8-15-36-19-23)33-9-2-3-10-33/h4-8,15-17,19,29H,2-3,9-14,18H2,1H3,(H,30,31)
• InChIKey: BOOSRMJTFXVSHP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?

The IUPAC name of 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one (CID 157413607) is 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one.

What is the SMILES notation for 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?

The canonical SMILES for 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one is Cc1cc(-c2n[nH]c3ccc(CC(=O)C(c4ccsc4)N4CCCC4)cc23)ccc1N1CCOCC1.

What is the InChIKey of 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?

The InChIKey is BOOSRMJTFXVSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-20-16-22(5-7-26(20)32-11-13-35-14-12-32)28-24-17-21(4-6-25(24)30-31-28)18-27(34)29(23-8-15-36-19-23)33-9-2-3-10-33/h4-8,15-17,19,29H,2-3,9-14,18H2,1H3,(H,30,31).

What are the key properties of 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?

3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one has a molecular weight of 500.67 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 157413607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).