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

C33H40IN3O7 — CID 5196866

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

5-[cyclopentanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 5196866) has the molecular formula C33H40IN3O7 and a molecular weight of 717.60 g/mol. Its IUPAC name is 5-[cyclopentanecarbonyl-[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: 5-[cyclopentanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 5196866
• Molecular Formula: C33H40IN3O7
• Molecular Weight: 717.60 g/mol
• Exact Mass: 717.19
• IUPAC Name: 5-[cyclopentanecarbonyl-[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)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)C2CCCC2)C1O
• InChI: InChI=1S/C33H40IN3O7/c1-43-29-15-20(19-39)14-25(34)31(29)44-28-18-23(32(41)35-11-13-38)17-27(30(28)40)37(33(42)21-6-2-3-7-21)12-10-24-16-22-8-4-5-9-26(22)36-24/h4-5,8-9,14-16,18,21,27-28,30,36,38-40H,2-3,6-7,10-13,17,19H2,1H3,(H,35,41)
• InChIKey: GMSPEXVWRMJKPH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 144.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopentanecarbonyl-[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 5-[cyclopentanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 5196866) is 5-[cyclopentanecarbonyl-[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 5-[cyclopentanecarbonyl-[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 5-[cyclopentanecarbonyl-[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)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)C2CCCC2)C1O.

What is the InChIKey of 5-[cyclopentanecarbonyl-[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 GMSPEXVWRMJKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40IN3O7/c1-43-29-15-20(19-39)14-25(34)31(29)44-28-18-23(32(41)35-11-13-38)17-27(30(28)40)37(33(42)21-6-2-3-7-21)12-10-24-16-22-8-4-5-9-26(22)36-24/h4-5,8-9,14-16,18,21,27-28,30,36,38-40H,2-3,6-7,10-13,17,19H2,1H3,(H,35,41).

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

5-[cyclopentanecarbonyl-[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 717.60 g/mol, XLogP of 3.45, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclopentanecarbonyl-[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 5196866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).