N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide

C26H26IN3O5 — CID 70927308

About N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 70927308) has the molecular formula C26H26IN3O5 and a molecular weight of 587.41 g/mol. Its IUPAC name is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
• PubChem CID: 70927308
• Molecular Formula: C26H26IN3O5
• Molecular Weight: 587.41 g/mol
• Exact Mass: 587.09
• IUPAC Name: N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
• SMILES: O=C1Nc2ccc(I)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN(CCO)CCO)c2)o1
• InChI: InChI=1S/C26H26IN3O5/c27-19-4-6-23-21(15-19)22(26(34)29-23)16-20-5-7-24(35-20)17-2-1-3-18(14-17)25(33)28-8-9-30(10-12-31)11-13-32/h1-7,14-16,31-32H,8-13H2,(H,28,33)(H,29,34)/b22-16+
• InChIKey: FSWKJCJWLUCTLV-CJLVFECKSA-N
• XLogP: 3.06
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.41
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?

The IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (CID 70927308) is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.

What is the SMILES notation for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?

The canonical SMILES for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is O=C1Nc2ccc(I)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN(CCO)CCO)c2)o1.

What is the InChIKey of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?

The InChIKey is FSWKJCJWLUCTLV-CJLVFECKSA-N. The full InChI is InChI=1S/C26H26IN3O5/c27-19-4-6-23-21(15-19)22(26(34)29-23)16-20-5-7-24(35-20)17-2-1-3-18(14-17)25(33)28-8-9-30(10-12-31)11-13-32/h1-7,14-16,31-32H,8-13H2,(H,28,33)(H,29,34)/b22-16+.

What are the key properties of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide has a molecular weight of 587.41 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is sourced from PubChem (CID 70927308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).