ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate

C29H31F2N3O5 — CID 170418424

About ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate

ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate (PubChem CID 170418424) has the molecular formula C29H31F2N3O5 and a molecular weight of 539.58 g/mol. Its IUPAC name is ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate
• PubChem CID: 170418424
• Molecular Formula: C29H31F2N3O5
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2cn(C(O)OC(C)(C)C)c3cc(OCc4ccccc4)ccc23)nc1C(C)(F)F
• InChI: InChI=1S/C29H31F2N3O5/c1-6-37-26(35)21-15-32-25(33-24(21)29(5,30)31)22-16-34(27(36)39-28(2,3)4)23-14-19(12-13-20(22)23)38-17-18-10-8-7-9-11-18/h7-16,27,36H,6,17H2,1-5H3
• InChIKey: CLKHKCPGOJNFGW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate (CID 170418424) is ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cn(C(O)OC(C)(C)C)c3cc(OCc4ccccc4)ccc23)nc1C(C)(F)F.

What is the InChIKey of ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate?

The InChIKey is CLKHKCPGOJNFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O5/c1-6-37-26(35)21-15-32-25(33-24(21)29(5,30)31)22-16-34(27(36)39-28(2,3)4)23-14-19(12-13-20(22)23)38-17-18-10-8-7-9-11-18/h7-16,27,36H,6,17H2,1-5H3.

What are the key properties of ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate?

ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate has a molecular weight of 539.58 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,1-difluoroethyl)-2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6-phenylmethoxyindol-3-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 170418424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).