tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate

C39H45F2N5O3 — CID 166151804

About tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate

tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate (PubChem CID 166151804) has the molecular formula C39H45F2N5O3 and a molecular weight of 669.82 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
• PubChem CID: 166151804
• Molecular Formula: C39H45F2N5O3
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.35
• IUPAC Name: tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
• SMILES: Cc1nn2c(c1-c1c(F)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)OC(C)(C)C)n(CCN4CCNCC4)c13)CCC2
• InChI: InChI=1S/C39H45F2N5O3/c1-25-34(32-10-6-18-46(32)43-25)35-31(41)15-14-30-29(9-7-23-48-33-11-5-8-26-24-27(40)12-13-28(26)33)37(38(47)49-39(2,3)4)45(36(30)35)22-21-44-19-16-42-17-20-44/h5,8,11-15,24,42H,6-7,9-10,16-23H2,1-4H3
• InChIKey: BUMUYWGZIGZGST-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
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-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

The IUPAC name of tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate (CID 166151804) is tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate is Cc1nn2c(c1-c1c(F)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)OC(C)(C)C)n(CCN4CCNCC4)c13)CCC2.

What is the InChIKey of tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

The InChIKey is BUMUYWGZIGZGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N5O3/c1-25-34(32-10-6-18-46(32)43-25)35-31(41)15-14-30-29(9-7-23-48-33-11-5-8-26-24-27(40)12-13-28(26)33)37(38(47)49-39(2,3)4)45(36(30)35)22-21-44-19-16-42-17-20-44/h5,8,11-15,24,42H,6-7,9-10,16-23H2,1-4H3.

What are the key properties of tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate?

tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate has a molecular weight of 669.82 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate is sourced from PubChem (CID 166151804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).