methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate

C32H32FN3O6 — CID 135267603

About methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate

methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate (PubChem CID 135267603) has the molecular formula C32H32FN3O6 and a molecular weight of 573.62 g/mol. Its IUPAC name is methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate
• PubChem CID: 135267603
• Molecular Formula: C32H32FN3O6
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.23
• IUPAC Name: methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate
• SMILES: CNC(=O)c1c(/C(C)=C/C=C(\C)F)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)OC)c12
• InChI: InChI=1S/C32H32FN3O6/c1-16(11-12-17(2)33)27-24(30(39)34-6)21-14-20(18-9-8-10-19(13-18)29(38)36-32(3,4)5)25-23(28(21)42-27)22(15-35-25)26(37)31(40)41-7/h8-15,35H,1-7H3,(H,34,39)(H,36,38)/b16-11+,17-12+
• InChIKey: QVOFOXFWOXVVAW-MAEUFBSDSA-N
• XLogP: 6.10
• TPSA: 130.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate (CID 135267603) is methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate is CNC(=O)c1c(/C(C)=C/C=C(\C)F)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)OC)c12.

What is the InChIKey of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?

The InChIKey is QVOFOXFWOXVVAW-MAEUFBSDSA-N. The full InChI is InChI=1S/C32H32FN3O6/c1-16(11-12-17(2)33)27-24(30(39)34-6)21-14-20(18-9-8-10-19(13-18)29(38)36-32(3,4)5)25-23(28(21)42-27)22(15-35-25)26(37)31(40)41-7/h8-15,35H,1-7H3,(H,34,39)(H,36,38)/b16-11+,17-12+.

What are the key properties of methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate?

methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate has a molecular weight of 573.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate is sourced from PubChem (CID 135267603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).