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

C27H27FN4 — CID 155254842

IUPACN-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3c4cn[nH]c4ccc32)cc1
InChIInChI=1S/C27H27FN4/c1-3-29-15-14-19-8-10-20(11-9-19)17-32-24-13-12-23-22(16-30-31-23)25(24)26(28)27(32)21-7-5-4-6-18(21)2/h4-13,16,29H,3,14-15,17H2,1-2H3,(H,30,31)
InChIKeyPGMOWWNYDJBNTK-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.83
Rot. Bonds7

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

N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (PubChem CID 155254842) has the molecular formula C27H27FN4 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
PubChem CID155254842
Molecular FormulaC27H27FN4
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC NameN-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3c4cn[nH]c4ccc32)cc1
InChIInChI=1S/C27H27FN4/c1-3-29-15-14-19-8-10-20(11-9-19)17-32-24-13-12-23-22(16-30-31-23)25(24)26(28)27(32)21-7-5-4-6-18(21)2/h4-13,16,29H,3,14-15,17H2,1-2H3,(H,30,31)
InChIKeyPGMOWWNYDJBNTK-UHFFFAOYSA-N
XLogP5.83
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The IUPAC name of N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (CID 155254842) is N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The canonical SMILES for N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is CCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3c4cn[nH]c4ccc32)cc1.
What is the InChIKey of N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The InChIKey is PGMOWWNYDJBNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4/c1-3-29-15-14-19-8-10-20(11-9-19)17-32-24-13-12-23-22(16-30-31-23)25(24)26(28)27(32)21-7-5-4-6-18(21)2/h4-13,16,29H,3,14-15,17H2,1-2H3,(H,30,31).
What are the key properties of N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine has a molecular weight of 426.54 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 155254842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).