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

C25H23FN4 — CID 139336548

IUPAC2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCN)cc1
InChIInChI=1S/C25H23FN4/c1-16-4-2-3-5-19(16)25-24(26)23-20-14-28-29-21(20)10-11-22(23)30(25)15-18-8-6-17(7-9-18)12-13-27/h2-11,14H,12-13,15,27H2,1H3,(H,28,29)
InChIKeyAJNXUOIGCBFSFN-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.18
Rot. Bonds5

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

2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (PubChem CID 139336548) has the molecular formula C25H23FN4 and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
PubChem CID139336548
Molecular FormulaC25H23FN4
Molecular Weight398.49 g/mol
Exact Mass398.19
IUPAC Name2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCN)cc1
InChIInChI=1S/C25H23FN4/c1-16-4-2-3-5-19(16)25-24(26)23-20-14-28-29-21(20)10-11-22(23)30(25)15-18-8-6-17(7-9-18)12-13-27/h2-11,14H,12-13,15,27H2,1H3,(H,28,29)
InChIKeyAJNXUOIGCBFSFN-UHFFFAOYSA-N
XLogP5.18
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The IUPAC name of 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (CID 139336548) is 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCN)cc1.
What is the InChIKey of 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The InChIKey is AJNXUOIGCBFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4/c1-16-4-2-3-5-19(16)25-24(26)23-20-14-28-29-21(20)10-11-22(23)30(25)15-18-8-6-17(7-9-18)12-13-27/h2-11,14H,12-13,15,27H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine has a molecular weight of 398.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 139336548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).