(3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

About (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721831) has the molecular formula C29H34IN3O7 and a molecular weight of 663.51 g/mol. Its IUPAC name is (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID	6721831
Molecular Formula	C29H34IN3O7
Molecular Weight	663.51 g/mol
Exact Mass	663.14
IUPAC Name	(3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILES	COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCc2cc3ccccc3[nH]2)C(C)=O)[C@@H]1O
InChI	InChI=1S/C29H34IN3O7/c1-17(36)33(9-7-21-13-19-5-3-4-6-23(19)32-21)24-14-20(29(38)31-8-10-34)15-25(27(24)37)40-28-22(30)11-18(16-35)12-26(28)39-2/h3-6,11-13,15,24-25,27,32,34-35,37H,7-10,14,16H2,1-2H3,(H,31,38)/t24-,25+,27+/m1/s1
InChIKey	HQYHCVATMFDGOA-OBDYRVMHSA-N
XLogP	2.28
TPSA	144.35 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.51
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
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 (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721831) is (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCc2cc3ccccc3[nH]2)C(C)=O)[C@@H]1O.

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

The InChIKey is HQYHCVATMFDGOA-OBDYRVMHSA-N. The full InChI is InChI=1S/C29H34IN3O7/c1-17(36)33(9-7-21-13-19-5-3-4-6-23(19)32-21)24-14-20(29(38)31-8-10-34)15-25(27(24)37)40-28-22(30)11-18(16-35)12-26(28)39-2/h3-6,11-13,15,24-25,27,32,34-35,37H,7-10,14,16H2,1-2H3,(H,31,38)/t24-,25+,27+/m1/s1.

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

(3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 663.51 g/mol, XLogP of 2.28, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).