4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide

About 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide (PubChem CID 3266259) has the molecular formula C27H32IN3O6 and a molecular weight of 621.47 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide
PubChem CID	3266259
Molecular Formula	C27H32IN3O6
Molecular Weight	621.47 g/mol
Exact Mass	621.13
IUPAC Name	4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide
SMILES	COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(NCCc2cc3ccccc3[nH]2)C1O
InChI	InChI=1S/C27H32IN3O6/c1-36-24-11-16(15-33)10-20(28)26(24)37-23-14-18(27(35)30-8-9-32)13-22(25(23)34)29-7-6-19-12-17-4-2-3-5-21(17)31-19/h2-5,10-12,14,22-23,25,29,31-34H,6-9,13,15H2,1H3,(H,30,35)
InChIKey	KKUFIKYSMTXIJK-UHFFFAOYSA-N
XLogP	2.02
TPSA	136.07 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.47
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide (CID 3266259) is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(NCCc2cc3ccccc3[nH]2)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide?

The InChIKey is KKUFIKYSMTXIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32IN3O6/c1-36-24-11-16(15-33)10-20(28)26(24)37-23-14-18(27(35)30-8-9-32)13-22(25(23)34)29-7-6-19-12-17-4-2-3-5-21(17)31-19/h2-5,10-12,14,22-23,25,29,31-34H,6-9,13,15H2,1H3,(H,30,35).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide has a molecular weight of 621.47 g/mol, XLogP of 2.02, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 3266259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).