tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide

C57H67ClFN7O8 — CID 166152288

About tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide (PubChem CID 166152288) has the molecular formula C57H67ClFN7O8 and a molecular weight of 1032.65 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide
• PubChem CID: 166152288
• Molecular Formula: C57H67ClFN7O8
• Molecular Weight: 1032.65 g/mol
• Exact Mass: 1031.47
• IUPAC Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide
• SMILES: CCCC(C(=O)NC=O)N1Cc2c(OCC=O)cccc2C1=O.Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CC4(CCN(C)C4)C3)c12
• InChI: InChI=1S/C41H49ClFN5O3.C16H18N2O5/c1-26-35(27(2)46(7)44-26)36-33(42)16-15-32-31(11-9-21-50-34-12-8-10-28-22-29(43)13-14-30(28)34)38(39(49)51-40(3,4)5)48(37(32)36)20-19-47-24-41(25-47)17-18-45(6)23-41;1-2-4-13(15(21)17-10-20)18-9-12-11(16(18)22)5-3-6-14(12)23-8-7-19/h8,10,12-16,22H,9,11,17-21,23-25H2,1-7H3;3,5-7,10,13H,2,4,8-9H2,1H3,(H,17,20,21)
• InChIKey: FOURHYVXRJWSSA-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 157.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.65
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide?

The IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide (CID 166152288) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide.

What is the SMILES notation for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide?

The canonical SMILES for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide is CCCC(C(=O)NC=O)N1Cc2c(OCC=O)cccc2C1=O.Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CC4(CCN(C)C4)C3)c12.

What is the InChIKey of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide?

The InChIKey is FOURHYVXRJWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClFN5O3.C16H18N2O5/c1-26-35(27(2)46(7)44-26)36-33(42)16-15-32-31(11-9-21-50-34-12-8-10-28-22-29(43)13-14-30(28)34)38(39(49)51-40(3,4)5)48(37(32)36)20-19-47-24-41(25-47)17-18-45(6)23-41;1-2-4-13(15(21)17-10-20)18-9-12-11(16(18)22)5-3-6-14(12)23-8-7-19/h8,10,12-16,22H,9,11,17-21,23-25H2,1-7H3;3,5-7,10,13H,2,4,8-9H2,1H3,(H,17,20,21).

What are the key properties of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide?

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide has a molecular weight of 1032.65 g/mol, XLogP of 8.87, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 166152288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).