ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate

C33H30F2IN3O4S — CID 171078769

About ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate

ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate (PubChem CID 171078769) has the molecular formula C33H30F2IN3O4S and a molecular weight of 729.59 g/mol. Its IUPAC name is ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate
• PubChem CID: 171078769
• Molecular Formula: C33H30F2IN3O4S
• Molecular Weight: 729.59 g/mol
• Exact Mass: 729.10
• IUPAC Name: ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate
• SMILES: C=CCC(c1cccc(CCC(=O)OCC)c1)n1ccc(-c2cc(Oc3c(F)cc4c(ccn4SI)c3CO)ccc2F)n1
• InChI: InChI=1S/C33H30F2IN3O4S/c1-3-6-30(22-8-5-7-21(17-22)9-12-32(41)42-4-2)38-15-14-29(37-38)25-18-23(10-11-27(25)34)43-33-26(20-40)24-13-16-39(44-36)31(24)19-28(33)35/h3,5,7-8,10-11,13-19,30,40H,1,4,6,9,12,20H2,2H3
• InChIKey: VKTJGZAPJJHGKX-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 78.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.59
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate?

The IUPAC name of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate (CID 171078769) is ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate is C=CCC(c1cccc(CCC(=O)OCC)c1)n1ccc(-c2cc(Oc3c(F)cc4c(ccn4SI)c3CO)ccc2F)n1.

What is the InChIKey of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate?

The InChIKey is VKTJGZAPJJHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2IN3O4S/c1-3-6-30(22-8-5-7-21(17-22)9-12-32(41)42-4-2)38-15-14-29(37-38)25-18-23(10-11-27(25)34)43-33-26(20-40)24-13-16-39(44-36)31(24)19-28(33)35/h3,5,7-8,10-11,13-19,30,40H,1,4,6,9,12,20H2,2H3.

What are the key properties of ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate?

ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate has a molecular weight of 729.59 g/mol, XLogP of 8.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[1-[3-[2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-iodosulfanylindol-5-yl]oxyphenyl]pyrazol-1-yl]but-3-enyl]phenyl]propanoate is sourced from PubChem (CID 171078769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).