5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide

C34H40FN3O3 — CID 135267636

About 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide

5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide (PubChem CID 135267636) has the molecular formula C34H40FN3O3 and a molecular weight of 557.71 g/mol. Its IUPAC name is 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide
• PubChem CID: 135267636
• Molecular Formula: C34H40FN3O3
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.31
• IUPAC Name: 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide
• SMILES: CCN(CC(C)(C)C)C(=O)c1cccc(-c2cc3c(C(=O)NC)c(/C(C)=C/C=C(\C)F)oc3c3ccn(CC)c23)c1
• InChI: InChI=1S/C34H40FN3O3/c1-9-37-17-16-25-29(37)26(23-12-11-13-24(18-23)33(40)38(10-2)20-34(5,6)7)19-27-28(32(39)36-8)30(41-31(25)27)21(3)14-15-22(4)35/h11-19H,9-10,20H2,1-8H3,(H,36,39)/b21-14+,22-15+
• InChIKey: LZMNJOJLFIIKOI-NNFYUIBOSA-N
• XLogP: 8.22
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide?

The IUPAC name of 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide (CID 135267636) is 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide.

What is the SMILES notation for 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide?

The canonical SMILES for 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide is CCN(CC(C)(C)C)C(=O)c1cccc(-c2cc3c(C(=O)NC)c(/C(C)=C/C=C(\C)F)oc3c3ccn(CC)c23)c1.

What is the InChIKey of 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide?

The InChIKey is LZMNJOJLFIIKOI-NNFYUIBOSA-N. The full InChI is InChI=1S/C34H40FN3O3/c1-9-37-17-16-25-29(37)26(23-12-11-13-24(18-23)33(40)38(10-2)20-34(5,6)7)19-27-28(32(39)36-8)30(41-31(25)27)21(3)14-15-22(4)35/h11-19H,9-10,20H2,1-8H3,(H,36,39)/b21-14+,22-15+.

What are the key properties of 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide?

5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide has a molecular weight of 557.71 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide is sourced from PubChem (CID 135267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).