ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C28H31N3O6 — CID 20595651

About ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 20595651) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• PubChem CID: 20595651
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• SMILES: CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(OC)c(OCc3ccccc3)cc2[nH]1
• InChI: InChI=1S/C28H31N3O6/c1-3-36-26(32)10-9-21(13-19-11-12-29-27(19)33)30-28(34)23-14-20-15-24(35-2)25(16-22(20)31-23)37-17-18-7-5-4-6-8-18/h4-10,14-16,19,21,31H,3,11-13,17H2,1-2H3,(H,29,33)(H,30,34)/b10-9+
• InChIKey: MPWDWMJJDXYPFY-MDZDMXLPSA-N
• XLogP: 3.50
• TPSA: 118.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The IUPAC name of ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 20595651) is ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

What is the SMILES notation for ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The canonical SMILES for ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1cc2cc(OC)c(OCc3ccccc3)cc2[nH]1.

What is the InChIKey of ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The InChIKey is MPWDWMJJDXYPFY-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-3-36-26(32)10-9-21(13-19-11-12-29-27(19)33)30-28(34)23-14-20-15-24(35-2)25(16-22(20)31-23)37-17-18-7-5-4-6-8-18/h4-10,14-16,19,21,31H,3,11-13,17H2,1-2H3,(H,29,33)(H,30,34)/b10-9+.

What are the key properties of ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 505.57 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 20595651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).