N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine

C₃₅H₃₃FN₄ — CID 155635039

About N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine

N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine (PubChem CID 155635039) has the molecular formula C₃₅H₃₃FN₄ and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine.

Molecular Properties

• Compound Name: N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
• PubChem CID: 155635039
• Molecular Formula: C₃₅H₃₃FN₄
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.27
• IUPAC Name: N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
• SMILES: Cc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CCC2)cc1
• InChI: InChI=1S/C35H33FN4/c1-24-8-5-6-13-29(24)35-34(36)33-30-22-38-40(28-11-3-2-4-12-28)31(30)18-19-32(33)39(35)23-26-16-14-25(15-17-26)20-21-37-27-9-7-10-27/h2-6,8,11-19,22,27,37H,7,9-10,20-21,23H2,1H3
• InChIKey: SRBLSGSYOFACPX-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 34.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?

The IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine (CID 155635039) is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine.

What is the SMILES notation for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?

The canonical SMILES for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine is Cc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CCC2)cc1.

What is the InChIKey of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?

The InChIKey is SRBLSGSYOFACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4/c1-24-8-5-6-13-29(24)35-34(36)33-30-22-38-40(28-11-3-2-4-12-28)31(30)18-19-32(33)39(35)23-26-16-14-25(15-17-26)20-21-37-27-9-7-10-27/h2-6,8,11-19,22,27,37H,7,9-10,20-21,23H2,1H3.

What are the key properties of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?

N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine has a molecular weight of 528.68 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine is sourced from PubChem (CID 155635039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155635039 — identifiers, structure, computed properties (public domain)

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