(3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C21H20N4O2 — CID 97496450

About (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 97496450) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
• PubChem CID: 97496450
• Molecular Formula: C21H20N4O2
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.16
• IUPAC Name: (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1N[C@@H](CC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc21
• InChI: InChI=1S/C21H20N4O2/c26-19(12-17-13-6-1-2-7-14(13)21(27)24-17)25-11-5-10-18(25)20-22-15-8-3-4-9-16(15)23-20/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)(H,24,27)/t17-,18-/m0/s1
• InChIKey: SAYHXRGKIKHXMW-ROUUACIJSA-N
• XLogP: 3.10
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?

The IUPAC name of (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 97496450) is (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is O=C1N[C@@H](CC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc21.

What is the InChIKey of (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?

The InChIKey is SAYHXRGKIKHXMW-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-19(12-17-13-6-1-2-7-14(13)21(27)24-17)25-11-5-10-18(25)20-22-15-8-3-4-9-16(15)23-20/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)(H,24,27)/t17-,18-/m0/s1.

What are the key properties of (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?

(3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 360.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 97496450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).