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

C34H40IN3O7 — CID 5109089

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 5109089) has the molecular formula C34H40IN3O7 and a molecular weight of 729.61 g/mol. Its IUPAC name is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 5109089
• Molecular Formula: C34H40IN3O7
• Molecular Weight: 729.61 g/mol
• Exact Mass: 729.19
• IUPAC Name: 3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: C=CCCCCC(=O)N(CCc1cc2ccccc2[nH]1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C34H40IN3O7/c1-3-4-5-6-11-31(41)38(14-12-25-18-23-9-7-8-10-27(23)37-25)28-19-24(34(43)36-13-15-39)20-29(32(28)42)45-33-26(35)16-22(21-40)17-30(33)44-2/h3,7-10,16-18,20-21,28-29,32,37,39,42H,1,4-6,11-15,19H2,2H3,(H,36,43)
• InChIKey: HZVWCSPJAPTRKR-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 141.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 5109089) is 3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for 3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is C=CCCCCC(=O)N(CCc1cc2ccccc2[nH]1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

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

The InChIKey is HZVWCSPJAPTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40IN3O7/c1-3-4-5-6-11-31(41)38(14-12-25-18-23-9-7-8-10-27(23)37-25)28-19-24(34(43)36-13-15-39)20-29(32(28)42)45-33-26(35)16-22(21-40)17-30(33)44-2/h3,7-10,16-18,20-21,28-29,32,37,39,42H,1,4-6,11-15,19H2,2H3,(H,36,43).

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

3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 729.61 g/mol, XLogP of 4.33, 16 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)-5-[hept-6-enoyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 5109089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).