tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C46H55F2N3O9 — CID 166762639

About tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 166762639) has the molecular formula C46H55F2N3O9 and a molecular weight of 831.95 g/mol. Its IUPAC name is tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 166762639
• Molecular Formula: C46H55F2N3O9
• Molecular Weight: 831.95 g/mol
• Exact Mass: 831.39
• IUPAC Name: tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(F)(F)CC1c1ccc(C(=O)OCCCOc2cc(C)c3c(ccn3C(=O)OC(C)(C)C)c2CO)cc1
• InChI: InChI=1S/C46H55F2N3O9/c1-28-23-37(56-9)34(32-15-18-50(39(28)32)42(54)59-44(3,4)5)26-49-20-17-46(47,48)25-36(49)30-11-13-31(14-12-30)41(53)58-22-10-21-57-38-24-29(2)40-33(35(38)27-52)16-19-51(40)43(55)60-45(6,7)8/h11-16,18-19,23-24,36,52H,10,17,20-22,25-27H2,1-9H3
• InChIKey: CVWGBEJMOGUWQZ-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 130.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.95
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 166762639) is tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(F)(F)CC1c1ccc(C(=O)OCCCOc2cc(C)c3c(ccn3C(=O)OC(C)(C)C)c2CO)cc1.

What is the InChIKey of tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The InChIKey is CVWGBEJMOGUWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F2N3O9/c1-28-23-37(56-9)34(32-15-18-50(39(28)32)42(54)59-44(3,4)5)26-49-20-17-46(47,48)25-36(49)30-11-13-31(14-12-30)41(53)58-22-10-21-57-38-24-29(2)40-33(35(38)27-52)16-19-51(40)43(55)60-45(6,7)8/h11-16,18-19,23-24,36,52H,10,17,20-22,25-27H2,1-9H3.

What are the key properties of tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 831.95 g/mol, XLogP of 9.88, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 166762639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).