3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea

C21H28ClN5O2 — CID 171644204

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea (PubChem CID 171644204) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
• PubChem CID: 171644204
• Molecular Formula: C21H28ClN5O2
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.19
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
• SMILES: CN1CC(C(=O)N2CCCC(N(C)C(=O)NCc3cc4cc(Cl)ccc4[nH]3)C2)C1
• InChI: InChI=1S/C21H28ClN5O2/c1-25-11-15(12-25)20(28)27-7-3-4-18(13-27)26(2)21(29)23-10-17-9-14-8-16(22)5-6-19(14)24-17/h5-6,8-9,15,18,24H,3-4,7,10-13H2,1-2H3,(H,23,29)
• InChIKey: KDHBNCZGJYJTIT-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	2.52
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-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea (CID 171644204) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea.

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

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea is CN1CC(C(=O)N2CCCC(N(C)C(=O)NCc3cc4cc(Cl)ccc4[nH]3)C2)C1.

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

The InChIKey is KDHBNCZGJYJTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-25-11-15(12-25)20(28)27-7-3-4-18(13-27)26(2)21(29)23-10-17-9-14-8-16(22)5-6-19(14)24-17/h5-6,8-9,15,18,24H,3-4,7,10-13H2,1-2H3,(H,23,29).

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

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea has a molecular weight of 417.94 g/mol, XLogP of 2.52, 4 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-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 171644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).