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

C28H27FN4 — CID 139336550

IUPACN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNC2CC2)cc1
InChIInChI=1S/C28H27FN4/c1-18-4-2-3-5-22(18)28-27(29)26-23-16-31-32-24(23)12-13-25(26)33(28)17-20-8-6-19(7-9-20)14-15-30-21-10-11-21/h2-9,12-13,16,21,30H,10-11,14-15,17H2,1H3,(H,31,32)
InChIKeyWSUPXTVCZKHSBH-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.97
Rot. Bonds7

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

N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine (PubChem CID 139336550) has the molecular formula C28H27FN4 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
PubChem CID139336550
Molecular FormulaC28H27FN4
Molecular Weight438.55 g/mol
Exact Mass438.22
IUPAC NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNC2CC2)cc1
InChIInChI=1S/C28H27FN4/c1-18-4-2-3-5-22(18)28-27(29)26-23-16-31-32-24(23)12-13-25(26)33(28)17-20-8-6-19(7-9-20)14-15-30-21-10-11-21/h2-9,12-13,16,21,30H,10-11,14-15,17H2,1H3,(H,31,32)
InChIKeyWSUPXTVCZKHSBH-UHFFFAOYSA-N
XLogP5.97
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine (CID 139336550) is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNC2CC2)cc1.
What is the InChIKey of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
The InChIKey is WSUPXTVCZKHSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4/c1-18-4-2-3-5-22(18)28-27(29)26-23-16-31-32-24(23)12-13-25(26)33(28)17-20-8-6-19(7-9-20)14-15-30-21-10-11-21/h2-9,12-13,16,21,30H,10-11,14-15,17H2,1H3,(H,31,32).
What are the key properties of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine?
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine has a molecular weight of 438.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine is sourced from PubChem (CID 139336550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).