ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate

C26H37N5O3 — CID 70091531

About ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate

ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate (PubChem CID 70091531) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
• PubChem CID: 70091531
• Molecular Formula: C26H37N5O3
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.29
• IUPAC Name: ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
• SMILES: [H]/N=C(\N)CCc1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC(=O)OCC)[nH]c2c1
• InChI: InChI=1S/C26H37N5O3/c1-2-34-25(32)17-30-13-4-6-23(30)26(33)31-14-3-5-21(31)11-10-20-16-19-9-7-18(8-12-24(27)28)15-22(19)29-20/h7,9,15-16,21,23,29H,2-6,8,10-14,17H2,1H3,(H3,27,28)/t21-,23+/m0/s1
• InChIKey: IOVHUPKJHUFHPP-JTHBVZDNSA-N
• XLogP: 2.99
• TPSA: 115.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate (CID 70091531) is ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate is [H]/N=C(\N)CCc1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC(=O)OCC)[nH]c2c1.

What is the InChIKey of ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The InChIKey is IOVHUPKJHUFHPP-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-2-34-25(32)17-30-13-4-6-23(30)26(33)31-14-3-5-21(31)11-10-20-16-19-9-7-18(8-12-24(27)28)15-22(19)29-20/h7,9,15-16,21,23,29H,2-6,8,10-14,17H2,1H3,(H3,27,28)/t21-,23+/m0/s1.

What are the key properties of ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?

ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate has a molecular weight of 467.61 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-2-[(2S)-2-[2-[6-(3-amino-3-iminopropyl)-1H-indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 70091531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).