3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea

C25H27ClN4O3 — CID 171644121

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea (PubChem CID 171644121) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea
• PubChem CID: 171644121
• Molecular Formula: C25H27ClN4O3
• Molecular Weight: 466.97 g/mol
• Exact Mass: 466.18
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea
• SMILES: CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)C1CCCN(C(=O)c2cccc3c2OCC3)C1
• InChI: InChI=1S/C25H27ClN4O3/c1-29(25(32)27-14-19-13-17-12-18(26)7-8-22(17)28-19)20-5-3-10-30(15-20)24(31)21-6-2-4-16-9-11-33-23(16)21/h2,4,6-8,12-13,20,28H,3,5,9-11,14-15H2,1H3,(H,27,32)
• InChIKey: TVZLROVMWNPVCV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.97
LogP ≤ 5	4.20
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-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea?

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea (CID 171644121) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea.

What is the SMILES notation for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea?

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)C1CCCN(C(=O)c2cccc3c2OCC3)C1.

What is the InChIKey of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea?

The InChIKey is TVZLROVMWNPVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-29(25(32)27-14-19-13-17-12-18(26)7-8-22(17)28-19)20-5-3-10-30(15-20)24(31)21-6-2-4-16-9-11-33-23(16)21/h2,4,6-8,12-13,20,28H,3,5,9-11,14-15H2,1H3,(H,27,32).

What are the key properties of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea?

3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea has a molecular weight of 466.97 g/mol, XLogP of 4.20, 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-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea is sourced from PubChem (CID 171644121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).