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]oxolane-3-carboxamide

C32H38IN3O8 — CID 3444855

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]oxolane-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]oxolane-3-carboxamide (PubChem CID 3444855) has the molecular formula C32H38IN3O8 and a molecular weight of 719.57 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]oxolane-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]oxolane-3-carboxamide
• PubChem CID: 3444855
• Molecular Formula: C32H38IN3O8
• Molecular Weight: 719.57 g/mol
• Exact Mass: 719.17
• 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]oxolane-3-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)C2CCOC2)C1O
• InChI: InChI=1S/C32H38IN3O8/c1-42-28-13-19(17-38)12-24(33)30(28)44-27-16-22(31(40)34-8-10-37)15-26(29(27)39)36(32(41)21-7-11-43-18-21)9-6-23-14-20-4-2-3-5-25(20)35-23/h2-5,12-14,16,21,26-27,29,35,37-39H,6-11,15,17-18H2,1H3,(H,34,40)
• InChIKey: DZPNUOCLGMRPAT-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 153.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.57
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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]oxolane-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]oxolane-3-carboxamide (CID 3444855) 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]oxolane-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]oxolane-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]oxolane-3-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)C2CCOC2)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]oxolane-3-carboxamide?

The InChIKey is DZPNUOCLGMRPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38IN3O8/c1-42-28-13-19(17-38)12-24(33)30(28)44-27-16-22(31(40)34-8-10-37)15-26(29(27)39)36(32(41)21-7-11-43-18-21)9-6-23-14-20-4-2-3-5-25(20)35-23/h2-5,12-14,16,21,26-27,29,35,37-39H,6-11,15,17-18H2,1H3,(H,34,40).

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]oxolane-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]oxolane-3-carboxamide has a molecular weight of 719.57 g/mol, XLogP of 2.30, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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]oxolane-3-carboxamide is sourced from PubChem (CID 3444855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).