3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine

C28H28F2N4 — CID 139336494

IUPAC3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1
InChIInChI=1S/C28H28F2N4/c1-19-5-2-3-6-22(19)28-27(30)26-23-17-32-33-24(23)11-12-25(26)34(28)18-21-9-7-20(8-10-21)13-16-31-15-4-14-29/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,32,33)
InChIKeyXSBBWSVXDSQSFR-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.17
Rot. Bonds9

About 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine

3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine (PubChem CID 139336494) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
PubChem CID139336494
Molecular FormulaC28H28F2N4
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1
InChIInChI=1S/C28H28F2N4/c1-19-5-2-3-6-22(19)28-27(30)26-23-17-32-33-24(23)11-12-25(26)34(28)18-21-9-7-20(8-10-21)13-16-31-15-4-14-29/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,32,33)
InChIKeyXSBBWSVXDSQSFR-UHFFFAOYSA-N
XLogP6.17
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.17
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 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine (CID 139336494) is 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1.
What is the InChIKey of 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?
The InChIKey is XSBBWSVXDSQSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-19-5-2-3-6-22(19)28-27(30)26-23-17-32-33-24(23)11-12-25(26)34(28)18-21-9-7-20(8-10-21)13-16-31-15-4-14-29/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,32,33).
What are the key properties of 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?
3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine has a molecular weight of 458.56 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 139336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).