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

C21H28ClN5O3 — CID 171644261

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

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea (PubChem CID 171644261) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea
• PubChem CID: 171644261
• Molecular Formula: C21H28ClN5O3
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.19
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea
• SMILES: CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C2COCCN2)C1
• InChI: InChI=1S/C21H28ClN5O3/c1-26(17-3-2-7-27(12-17)20(28)19-13-30-8-6-23-19)21(29)24-11-16-10-14-9-15(22)4-5-18(14)25-16/h4-5,9-10,17,19,23,25H,2-3,6-8,11-13H2,1H3,(H,24,29)/t17-,19?/m1/s1
• InChIKey: GBPLYPXIFTZAAB-DUSLRRAJSA-N
• XLogP: 1.94
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea (CID 171644261) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-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-(morpholine-3-carbonyl)piperidin-3-yl]urea?

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C2COCCN2)C1.

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

The InChIKey is GBPLYPXIFTZAAB-DUSLRRAJSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-26(17-3-2-7-27(12-17)20(28)19-13-30-8-6-23-19)21(29)24-11-16-10-14-9-15(22)4-5-18(14)25-16/h4-5,9-10,17,19,23,25H,2-3,6-8,11-13H2,1H3,(H,24,29)/t17-,19?/m1/s1.

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

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea has a molecular weight of 433.94 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-(morpholine-3-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 171644261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).