ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate

C27H39N5O3 — CID 21251388

About ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate

ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate (PubChem CID 21251388) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate
• PubChem CID: 21251388
• Molecular Formula: C27H39N5O3
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.31
• IUPAC Name: ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc2cc(CCC3CCCCN3C(=O)C3CCCN3CC(=O)OCC)n(CC)c2c1
• InChI: InChI=1S/C27H39N5O3/c1-3-31-22(16-19-10-11-20(26(28)29)17-24(19)31)13-12-21-8-5-6-15-32(21)27(34)23-9-7-14-30(23)18-25(33)35-4-2/h10-11,16-17,21,23H,3-9,12-15,18H2,1-2H3,(H3,28,29)
• InChIKey: VDQLGUBSAMBUHU-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate (CID 21251388) is ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate is [H]/N=C(\N)c1ccc2cc(CCC3CCCCN3C(=O)C3CCCN3CC(=O)OCC)n(CC)c2c1.

What is the InChIKey of ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate?

The InChIKey is VDQLGUBSAMBUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-3-31-22(16-19-10-11-20(26(28)29)17-24(19)31)13-12-21-8-5-6-15-32(21)27(34)23-9-7-14-30(23)18-25(33)35-4-2/h10-11,16-17,21,23H,3-9,12-15,18H2,1-2H3,(H3,28,29).

What are the key properties of ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate?

ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate has a molecular weight of 481.64 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 21251388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).