1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea

C20H22ClN5O3 — CID 174358985

About 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea

1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea (PubChem CID 174358985) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
• PubChem CID: 174358985
• Molecular Formula: C20H22ClN5O3
• Molecular Weight: 415.88 g/mol
• Exact Mass: 415.14
• IUPAC Name: 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
• SMILES: Cc1conc1C(=O)N1CCC[C@@H](NC(=O)NCc2cc3cc(Cl)ccc3[nH]2)C1
• InChI: InChI=1S/C20H22ClN5O3/c1-12-11-29-25-18(12)19(27)26-6-2-3-15(10-26)24-20(28)22-9-16-8-13-7-14(21)4-5-17(13)23-16/h4-5,7-8,11,15,23H,2-3,6,9-10H2,1H3,(H2,22,24,28)/t15-/m1/s1
• InChIKey: IIKJOONHFSVKCW-OAHLLOKOSA-N
• XLogP: 3.22
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.88
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea?

The IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea (CID 174358985) is 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea.

What is the SMILES notation for 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea?

The canonical SMILES for 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea is Cc1conc1C(=O)N1CCC[C@@H](NC(=O)NCc2cc3cc(Cl)ccc3[nH]2)C1.

What is the InChIKey of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea?

The InChIKey is IIKJOONHFSVKCW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-12-11-29-25-18(12)19(27)26-6-2-3-15(10-26)24-20(28)22-9-16-8-13-7-14(21)4-5-17(13)23-16/h4-5,7-8,11,15,23H,2-3,6,9-10H2,1H3,(H2,22,24,28)/t15-/m1/s1.

What are the key properties of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea?

1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea has a molecular weight of 415.88 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 174358985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).