N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide

C37H36IN3O9 — CID 3374385

About N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 3374385) has the molecular formula C37H36IN3O9 and a molecular weight of 793.61 g/mol. Its IUPAC name is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide
• PubChem CID: 3374385
• Molecular Formula: C37H36IN3O9
• Molecular Weight: 793.61 g/mol
• Exact Mass: 793.15
• IUPAC Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)c2cc3ccccc3oc2=O)C1O
• InChI: InChI=1S/C37H36IN3O9/c1-48-32-15-21(20-43)14-27(38)34(32)49-31-19-24(35(45)39-11-13-42)18-29(33(31)44)41(12-10-25-16-22-6-2-4-8-28(22)40-25)36(46)26-17-23-7-3-5-9-30(23)50-37(26)47/h2-9,14-17,19,29,31,33,40,42-44H,10-13,18,20H2,1H3,(H,39,45)
• InChIKey: OUHZZEFUBFTISC-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 174.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide?

The IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide (CID 3374385) is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)c2cc3ccccc3oc2=O)C1O.

What is the InChIKey of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide?

The InChIKey is OUHZZEFUBFTISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36IN3O9/c1-48-32-15-21(20-43)14-27(38)34(32)49-31-19-24(35(45)39-11-13-42)18-29(33(31)44)41(12-10-25-16-22-6-2-4-8-28(22)40-25)36(46)26-17-23-7-3-5-9-30(23)50-37(26)47/h2-9,14-17,19,29,31,33,40,42-44H,10-13,18,20H2,1H3,(H,39,45).

What are the key properties of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide?

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 793.61 g/mol, XLogP of 3.68, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3374385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).