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

C40H53ClFN5O3 — CID 166152225

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

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane (PubChem CID 166152225) has the molecular formula C40H53ClFN5O3 and a molecular weight of 706.35 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
• PubChem CID: 166152225
• Molecular Formula: C40H53ClFN5O3
• Molecular Weight: 706.35 g/mol
• Exact Mass: 705.38
• IUPAC Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
• SMILES: CC.CNCCN(C)CCn1c(C(=O)OC(C)(C)C)c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21
• InChI: InChI=1S/C38H47ClFN5O3.C2H6/c1-24-33(25(2)44(8)42-24)34-31(39)17-16-30-29(12-10-22-47-32-13-9-11-26-23-27(40)14-15-28(26)32)36(37(46)48-38(3,4)5)45(35(30)34)21-20-43(7)19-18-41-6;1-2/h9,11,13-17,23,41H,10,12,18-22H2,1-8H3;1-2H3
• InChIKey: GIPYMXGGQQPFRR-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.35
LogP ≤ 5	8.75
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-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane?

The IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane (CID 166152225) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane.

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

The canonical SMILES for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane is CC.CNCCN(C)CCn1c(C(=O)OC(C)(C)C)c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21.

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

The InChIKey is GIPYMXGGQQPFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClFN5O3.C2H6/c1-24-33(25(2)44(8)42-24)34-31(39)17-16-30-29(12-10-22-47-32-13-9-11-26-23-27(40)14-15-28(26)32)36(37(46)48-38(3,4)5)45(35(30)34)21-20-43(7)19-18-41-6;1-2/h9,11,13-17,23,41H,10,12,18-22H2,1-8H3;1-2H3.

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

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane has a molecular weight of 706.35 g/mol, XLogP of 8.75, 13 rotatable bonds, 1 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-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane is sourced from PubChem (CID 166152225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).