methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate

C29H28BrF2N3O3 — CID 146486236

About methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate

methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate (PubChem CID 146486236) has the molecular formula C29H28BrF2N3O3 and a molecular weight of 584.46 g/mol. Its IUPAC name is methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
• PubChem CID: 146486236
• Molecular Formula: C29H28BrF2N3O3
• Molecular Weight: 584.46 g/mol
• Exact Mass: 583.13
• IUPAC Name: methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
• SMILES: COC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(Br)[nH]nc4cc13)C2
• InChI: InChI=1S/C29H28BrF2N3O3/c1-37-28(36)17-13-29(14-17)11-16(12-29)25-20-9-23-19(27(30)34-33-23)10-24(20)35(18-2-3-21(31)22(32)8-18)26(25)15-4-6-38-7-5-15/h2-3,8-10,15-17H,4-7,11-14H2,1H3,(H,33,34)
• InChIKey: BPWNZLUEZWAQDP-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.46
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?

The IUPAC name of methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate (CID 146486236) is methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?

The canonical SMILES for methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate is COC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(Br)[nH]nc4cc13)C2.

What is the InChIKey of methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?

The InChIKey is BPWNZLUEZWAQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrF2N3O3/c1-37-28(36)17-13-29(14-17)11-16(12-29)25-20-9-23-19(27(30)34-33-23)10-24(20)35(18-2-3-21(31)22(32)8-18)26(25)15-4-6-38-7-5-15/h2-3,8-10,15-17H,4-7,11-14H2,1H3,(H,33,34).

What are the key properties of methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?

methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate has a molecular weight of 584.46 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146486236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).