(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

About (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718263) has the molecular formula C29H34IN3O6 and a molecular weight of 647.51 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID	6718263
Molecular Formula	C29H34IN3O6
Molecular Weight	647.51 g/mol
Exact Mass	647.15
IUPAC Name	(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILES	CCOCC(=O)N(CCc1cc2ccccc2[nH]1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChI	InChI=1S/C29H34IN3O6/c1-2-38-18-27(35)33(13-11-21-15-19-7-3-5-9-23(19)32-21)24-16-20(29(37)31-12-14-34)17-26(28(24)36)39-25-10-6-4-8-22(25)30/h3-10,15,17,24,26,28,32,34,36H,2,11-14,16,18H2,1H3,(H,31,37)/t24-,26+,28+/m1/s1
InChIKey	HWKPOVIFZIGJIR-XDIPAPSNSA-N
XLogP	2.80
TPSA	124.12 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718263) is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCOCC(=O)N(CCc1cc2ccccc2[nH]1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is HWKPOVIFZIGJIR-XDIPAPSNSA-N. The full InChI is InChI=1S/C29H34IN3O6/c1-2-38-18-27(35)33(13-11-21-15-19-7-3-5-9-23(19)32-21)24-16-20(29(37)31-12-14-34)17-26(28(24)36)39-25-10-6-4-8-22(25)30/h3-10,15,17,24,26,28,32,34,36H,2,11-14,16,18H2,1H3,(H,31,37)/t24-,26+,28+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 647.51 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).