5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide

C20H22ClN2O3+ — CID 7692988

About 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide

5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 7692988) has the molecular formula C20H22ClN2O3+ and a molecular weight of 373.86 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 7692988
• Molecular Formula: C20H22ClN2O3+
• Molecular Weight: 373.86 g/mol
• Exact Mass: 373.13
• IUPAC Name: 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)oc2ccc(Cl)cc12
• InChI: InChI=1S/C20H21ClN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)/p+1/t16-/m0/s1
• InChIKey: DWXOOLPVZQPZHK-INIZCTEOSA-O
• XLogP: 3.14
• TPSA: 59.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.86
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 7692988) is 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)oc2ccc(Cl)cc12.

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

The InChIKey is DWXOOLPVZQPZHK-INIZCTEOSA-O. The full InChI is InChI=1S/C20H21ClN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)/p+1/t16-/m0/s1.

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

5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 373.86 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7692988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).