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

C31H33FN4 — CID 139336475

IUPAC2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCC2CCC2)cc1
InChIInChI=1S/C31H33FN4/c1-21-5-2-3-8-25(21)31-30(32)29-26-19-34-35-27(26)13-14-28(29)36(31)20-24-11-9-23(10-12-24)16-18-33-17-15-22-6-4-7-22/h2-3,5,8-14,19,22,33H,4,6-7,15-18,20H2,1H3,(H,34,35)
InChIKeyRQKOYDSHOCJFNE-UHFFFAOYSA-N
MW480.63 g/mol
LogP7.00
Rot. Bonds9

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

2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine (PubChem CID 139336475) has the molecular formula C31H33FN4 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine.

Molecular Properties

Compound Name2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine
PubChem CID139336475
Molecular FormulaC31H33FN4
Molecular Weight480.63 g/mol
Exact Mass480.27
IUPAC Name2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCC2CCC2)cc1
InChIInChI=1S/C31H33FN4/c1-21-5-2-3-8-25(21)31-30(32)29-26-19-34-35-27(26)13-14-28(29)36(31)20-24-11-9-23(10-12-24)16-18-33-17-15-22-6-4-7-22/h2-3,5,8-14,19,22,33H,4,6-7,15-18,20H2,1H3,(H,34,35)
InChIKeyRQKOYDSHOCJFNE-UHFFFAOYSA-N
XLogP7.00
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 57.00
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 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine?
The IUPAC name of 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine (CID 139336475) is 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine.
What is the SMILES notation for 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine?
The canonical SMILES for 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCC2CCC2)cc1.
What is the InChIKey of 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine?
The InChIKey is RQKOYDSHOCJFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4/c1-21-5-2-3-8-25(21)31-30(32)29-26-19-34-35-27(26)13-14-28(29)36(31)20-24-11-9-23(10-12-24)16-18-33-17-15-22-6-4-7-22/h2-3,5,8-14,19,22,33H,4,6-7,15-18,20H2,1H3,(H,34,35).
What are the key properties of 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine?
2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine has a molecular weight of 480.63 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine is sourced from PubChem (CID 139336475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).