[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine

C20H22ClFN5+ — CID 140790720

IUPAC[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
SMILES[H]/N=C(/c1cc(F)c(Cn2ccc3c[n+](C)ccc32)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C20H22ClFN5/c1-25-6-3-19-14(12-25)2-7-27(19)13-16-17(21)10-15(11-18(16)22)20(23)26-8-4-24-5-9-26/h2-3,6-7,10-12,23-24H,4-5,8-9,13H2,1H3/q+1/b23-20-
InChIKeyZOXIJKKSRLKCDC-ATJXCDBQSA-N
MW386.88 g/mol
LogP2.54
Rot. Bonds3

About [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine

[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine (PubChem CID 140790720) has the molecular formula C20H22ClFN5+ and a molecular weight of 386.88 g/mol. Its IUPAC name is [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine.

Molecular Properties

Compound Name[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
PubChem CID140790720
Molecular FormulaC20H22ClFN5+
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
SMILES[H]/N=C(/c1cc(F)c(Cn2ccc3c[n+](C)ccc32)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C20H22ClFN5/c1-25-6-3-19-14(12-25)2-7-27(19)13-16-17(21)10-15(11-18(16)22)20(23)26-8-4-24-5-9-26/h2-3,6-7,10-12,23-24H,4-5,8-9,13H2,1H3/q+1/b23-20-
InChIKeyZOXIJKKSRLKCDC-ATJXCDBQSA-N
XLogP2.54
TPSA47.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
The IUPAC name of [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine (CID 140790720) is [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine.
What is the SMILES notation for [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
The canonical SMILES for [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine is [H]/N=C(/c1cc(F)c(Cn2ccc3c[n+](C)ccc32)c(Cl)c1)N1CCNCC1.
What is the InChIKey of [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
The InChIKey is ZOXIJKKSRLKCDC-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H22ClFN5/c1-25-6-3-19-14(12-25)2-7-27(19)13-16-17(21)10-15(11-18(16)22)20(23)26-8-4-24-5-9-26/h2-3,6-7,10-12,23-24H,4-5,8-9,13H2,1H3/q+1/b23-20-.
What are the key properties of [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine has a molecular weight of 386.88 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine is sourced from PubChem (CID 140790720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).