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

C21H25ClN6O2 — CID 171644436

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

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea (PubChem CID 171644436) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea
• PubChem CID: 171644436
• Molecular Formula: C21H25ClN6O2
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.17
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea
• SMILES: Cc1cc(C(=O)N2CCC[C@@H](N(C)C(=O)NCc3cc4cc(Cl)ccc4[nH]3)C2)n[nH]1
• InChI: InChI=1S/C21H25ClN6O2/c1-13-8-19(26-25-13)20(29)28-7-3-4-17(12-28)27(2)21(30)23-11-16-10-14-9-15(22)5-6-18(14)24-16/h5-6,8-10,17,24H,3-4,7,11-12H2,1-2H3,(H,23,30)(H,25,26)/t17-/m1/s1
• InChIKey: NMHJXEBCOCRNBU-QGZVFWFLSA-N
• XLogP: 3.30
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
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-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea (CID 171644436) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea.

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

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea is Cc1cc(C(=O)N2CCC[C@@H](N(C)C(=O)NCc3cc4cc(Cl)ccc4[nH]3)C2)n[nH]1.

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

The InChIKey is NMHJXEBCOCRNBU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-13-8-19(26-25-13)20(29)28-7-3-4-17(12-28)27(2)21(30)23-11-16-10-14-9-15(22)5-6-18(14)24-16/h5-6,8-10,17,24H,3-4,7,11-12H2,1-2H3,(H,23,30)(H,25,26)/t17-/m1/s1.

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

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea has a molecular weight of 428.92 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 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-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 171644436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).