tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C39H46ClFN4O5 — CID 166152316

About tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152316) has the molecular formula C39H46ClFN4O5 and a molecular weight of 705.27 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166152316
• Molecular Formula: C39H46ClFN4O5
• Molecular Weight: 705.27 g/mol
• Exact Mass: 704.31
• IUPAC Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CN(C)C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C39H46ClFN4O5/c1-23-32(24(2)44(10)42-23)33-30(40)19-18-29-28(14-12-20-48-31-15-11-13-25-21-26(41)16-17-27(25)31)35(36(46)49-38(3,4)5)45(34(29)33)22-43(9)37(47)50-39(6,7)8/h11,13,15-19,21H,12,14,20,22H2,1-10H3
• InChIKey: MDLAPXIKWDEAAU-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 87.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.27
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152316) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CN(C)C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is MDLAPXIKWDEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClFN4O5/c1-23-32(24(2)44(10)42-23)33-30(40)19-18-29-28(14-12-20-48-31-15-11-13-25-21-26(41)16-17-27(25)31)35(36(46)49-38(3,4)5)45(34(29)33)22-43(9)37(47)50-39(6,7)8/h11,13,15-19,21H,12,14,20,22H2,1-10H3.

What are the key properties of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 705.27 g/mol, XLogP of 9.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166152316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).