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

C22H27ClN4O3 — CID 171643945

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

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea (PubChem CID 171643945) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
• PubChem CID: 171643945
• Molecular Formula: C22H27ClN4O3
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.18
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
• SMILES: CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C2CCC(=O)C2)C1
• InChI: InChI=1S/C22H27ClN4O3/c1-26(18-3-2-8-27(13-18)21(29)14-4-6-19(28)11-14)22(30)24-12-17-10-15-9-16(23)5-7-20(15)25-17/h5,7,9-10,14,18,25H,2-4,6,8,11-13H2,1H3,(H,24,30)/t14?,18-/m1/s1
• InChIKey: KKZCELHUIUIVFF-XPKAQORNSA-N
• XLogP: 3.32
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	3.32
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-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea (CID 171643945) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea.

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

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C2CCC(=O)C2)C1.

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

The InChIKey is KKZCELHUIUIVFF-XPKAQORNSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-26(18-3-2-8-27(13-18)21(29)14-4-6-19(28)11-14)22(30)24-12-17-10-15-9-16(23)5-7-20(15)25-17/h5,7,9-10,14,18,25H,2-4,6,8,11-13H2,1H3,(H,24,30)/t14?,18-/m1/s1.

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

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea has a molecular weight of 430.94 g/mol, XLogP of 3.32, 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-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 171643945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).