3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea

C23H26ClN5O2 — CID 171644480

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea (PubChem CID 171644480) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea
• PubChem CID: 171644480
• Molecular Formula: C23H26ClN5O2
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.18
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea
• SMILES: CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)Cc2ccccn2)C1
• InChI: InChI=1S/C23H26ClN5O2/c1-28(23(31)26-14-19-12-16-11-17(24)7-8-21(16)27-19)20-6-4-10-29(15-20)22(30)13-18-5-2-3-9-25-18/h2-3,5,7-9,11-12,20,27H,4,6,10,13-15H2,1H3,(H,26,31)/t20-/m1/s1
• InChIKey: OLKBYNIVOQSQSE-HXUWFJFHSA-N
• XLogP: 3.59
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea (CID 171644480) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea.

What is the SMILES notation for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea?

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)Cc2ccccn2)C1.

What is the InChIKey of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea?

The InChIKey is OLKBYNIVOQSQSE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-28(23(31)26-14-19-12-16-11-17(24)7-8-21(16)27-19)20-6-4-10-29(15-20)22(30)13-18-5-2-3-9-25-18/h2-3,5,7-9,11-12,20,27H,4,6,10,13-15H2,1H3,(H,26,31)/t20-/m1/s1.

What are the key properties of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea?

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea has a molecular weight of 439.95 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea is sourced from PubChem (CID 171644480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).