2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide

C25H21Cl2N3O2S — CID 18409844

About 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide

2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 18409844) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 18409844
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide
• SMILES: O=C(NCc1cc(Cl)sc1Cl)C(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1
• InChI: InChI=1S/C25H21Cl2N3O2S/c26-23-11-17(24(27)33-23)13-30-25(31)21(10-16-12-28-20-7-3-2-6-19(16)20)29-14-18-9-15-5-1-4-8-22(15)32-18/h1-9,11-12,21,28-29H,10,13-14H2,(H,30,31)
• InChIKey: JEQMTYKHDUQWIY-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 70.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide (CID 18409844) is 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide is O=C(NCc1cc(Cl)sc1Cl)C(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1.

What is the InChIKey of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is JEQMTYKHDUQWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c26-23-11-17(24(27)33-23)13-30-25(31)21(10-16-12-28-20-7-3-2-6-19(16)20)29-14-18-9-15-5-1-4-8-22(15)32-18/h1-9,11-12,21,28-29H,10,13-14H2,(H,30,31).

What are the key properties of 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide?

2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 498.44 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 18409844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).