6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol

C21H17F2N5O — CID 135605262

IUPAC6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2F)cn1
InChIInChI=1S/C21H17F2N5O/c1-12-8-25-15(9-24-12)10-27-19-5-3-14(7-18(19)23)26-11-17-16-4-2-13(22)6-20(16)28-21(17)29/h2-9,11,27-29H,10H2,1H3/b26-11+
InChIKeyDFPSQNPSWPEKQM-KBKYJPHKSA-N
MW393.40 g/mol
LogP4.61
Rot. Bonds5

About 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol

6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605262) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605262
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2F)cn1
InChIInChI=1S/C21H17F2N5O/c1-12-8-25-15(9-24-12)10-27-19-5-3-14(7-18(19)23)26-11-17-16-4-2-13(22)6-20(16)28-21(17)29/h2-9,11,27-29H,10H2,1H3/b26-11+
InChIKeyDFPSQNPSWPEKQM-KBKYJPHKSA-N
XLogP4.61
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol (CID 135605262) is 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol is Cc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2F)cn1.
What is the InChIKey of 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is DFPSQNPSWPEKQM-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-12-8-25-15(9-24-12)10-27-19-5-3-14(7-18(19)23)26-11-17-16-4-2-13(22)6-20(16)28-21(17)29/h2-9,11,27-29H,10H2,1H3/b26-11+.
What are the key properties of 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 393.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).