tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C30H34FN3O4 — CID 146486300

About tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486300) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
• PubChem CID: 146486300
• Molecular Formula: C30H34FN3O4
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.25
• IUPAC Name: tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OC(C)(C)C)c3cc12
• InChI: InChI=1S/C30H34FN3O4/c1-8-37-28(35)21-13-20(21)26-22-14-24-18(15-32-34(24)29(36)38-30(5,6)7)12-25(22)33(27(26)16(2)3)19-9-10-23(31)17(4)11-19/h9-12,14-16,20-21H,8,13H2,1-7H3/t20-,21-/m0/s1
• InChIKey: OSGYOLKRRSSZRS-SFTDATJTSA-N
• XLogP: 7.00
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?

The IUPAC name of tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146486300) is tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OC(C)(C)C)c3cc12.

What is the InChIKey of tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?

The InChIKey is OSGYOLKRRSSZRS-SFTDATJTSA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-8-37-28(35)21-13-20(21)26-22-14-24-18(15-32-34(24)29(36)38-30(5,6)7)12-25(22)33(27(26)16(2)3)19-9-10-23(31)17(4)11-19/h9-12,14-16,20-21H,8,13H2,1-7H3/t20-,21-/m0/s1.

What are the key properties of tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?

tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).