5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide

C23H25ClN2O2 — CID 35343024

About 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide

5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide (PubChem CID 35343024) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 35343024
• Molecular Formula: C23H25ClN2O2
• Molecular Weight: 396.92 g/mol
• Exact Mass: 396.16
• IUPAC Name: 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc([C@@H](CNC(=O)c2oc3ccc(Cl)cc3c2C)N2CCCC2)cc1
• InChI: InChI=1S/C23H25ClN2O2/c1-15-5-7-17(8-6-15)20(26-11-3-4-12-26)14-25-23(27)22-16(2)19-13-18(24)9-10-21(19)28-22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,27)/t20-/m1/s1
• InChIKey: IHUSXAJDVDDRQD-HXUWFJFHSA-N
• XLogP: 5.27
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide (CID 35343024) is 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide is Cc1ccc([C@@H](CNC(=O)c2oc3ccc(Cl)cc3c2C)N2CCCC2)cc1.

What is the InChIKey of 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide?

The InChIKey is IHUSXAJDVDDRQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-15-5-7-17(8-6-15)20(26-11-3-4-12-26)14-25-23(27)22-16(2)19-13-18(24)9-10-21(19)28-22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,27)/t20-/m1/s1.

What are the key properties of 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide?

5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35343024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).