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

C21H18FN5O — CID 135605426

IUPAC3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4ccccc34)cc2F)cn1
InChIInChI=1S/C21H18FN5O/c1-13-9-24-15(10-23-13)11-26-20-7-6-14(8-18(20)22)25-12-17-16-4-2-3-5-19(16)27-21(17)28/h2-10,12,26-28H,11H2,1H3/b25-12+
InChIKeyNCZAKHBOTGHWSN-BRJLIKDPSA-N
MW375.41 g/mol
LogP4.47
Rot. Bonds5

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

3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605426) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605426
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4ccccc34)cc2F)cn1
InChIInChI=1S/C21H18FN5O/c1-13-9-24-15(10-23-13)11-26-20-7-6-14(8-18(20)22)25-12-17-16-4-2-3-5-19(16)27-21(17)28/h2-10,12,26-28H,11H2,1H3/b25-12+
InChIKeyNCZAKHBOTGHWSN-BRJLIKDPSA-N
XLogP4.47
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.47
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 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol (CID 135605426) is 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol is Cc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4ccccc34)cc2F)cn1.
What is the InChIKey of 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is NCZAKHBOTGHWSN-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-13-9-24-15(10-23-13)11-26-20-7-6-14(8-18(20)22)25-12-17-16-4-2-3-5-19(16)27-21(17)28/h2-10,12,26-28H,11H2,1H3/b25-12+.
What are the key properties of 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol?
3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 375.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).