3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide

About 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 3559901) has the molecular formula C32H38IN3O7 and a molecular weight of 703.57 g/mol. Its IUPAC name is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide
PubChem CID	3559901
Molecular Formula	C32H38IN3O7
Molecular Weight	703.57 g/mol
Exact Mass	703.18
IUPAC Name	3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide
SMILES	COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)CC(C)C)C1O
InChI	InChI=1S/C32H38IN3O7/c1-19(2)12-29(39)36(10-8-23-15-21-6-4-5-7-25(21)35-23)26-16-22(32(41)34-9-11-37)17-27(30(26)40)43-31-24(33)13-20(18-38)14-28(31)42-3/h4-7,13-15,17-19,26-27,30,35,37,40H,8-12,16H2,1-3H3,(H,34,41)
InChIKey	DTQGJOCZGPEOLY-UHFFFAOYSA-N
XLogP	3.63
TPSA	141.19 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide (CID 3559901) is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide.

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

The canonical SMILES for 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)CC(C)C)C1O.

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

The InChIKey is DTQGJOCZGPEOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38IN3O7/c1-19(2)12-29(39)36(10-8-23-15-21-6-4-5-7-25(21)35-23)26-16-22(32(41)34-9-11-37)17-27(30(26)40)43-31-24(33)13-20(18-38)14-28(31)42-3/h4-7,13-15,17-19,26-27,30,35,37,40H,8-12,16H2,1-3H3,(H,34,41).

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 703.57 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 3559901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).