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

C22H20FN5O — CID 135605482

IUPAC6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2C)cn1
InChIInChI=1S/C22H20FN5O/c1-13-7-16(4-6-20(13)27-11-17-10-24-14(2)9-25-17)26-12-19-18-5-3-15(23)8-21(18)28-22(19)29/h3-10,12,27-29H,11H2,1-2H3/b26-12+
InChIKeyIBQCQWXNCISSAL-RPPGKUMJSA-N
MW389.43 g/mol
LogP4.78
Rot. Bonds5

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

6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605482) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605482
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2C)cn1
InChIInChI=1S/C22H20FN5O/c1-13-7-16(4-6-20(13)27-11-17-10-24-14(2)9-25-17)26-12-19-18-5-3-15(23)8-21(18)28-22(19)29/h3-10,12,27-29H,11H2,1-2H3/b26-12+
InChIKeyIBQCQWXNCISSAL-RPPGKUMJSA-N
XLogP4.78
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.78
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-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol (CID 135605482) is 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol is Cc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2C)cn1.
What is the InChIKey of 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is IBQCQWXNCISSAL-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-13-7-16(4-6-20(13)27-11-17-10-24-14(2)9-25-17)26-12-19-18-5-3-15(23)8-21(18)28-22(19)29/h3-10,12,27-29H,11H2,1-2H3/b26-12+.
What are the key properties of 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 389.43 g/mol, XLogP of 4.78, 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-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).