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

C20H21FN4O — CID 135482238

IUPAC5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C20H21FN4O/c1-24-8-10-25(11-9-24)16-5-3-15(4-6-16)22-13-18-17-12-14(21)2-7-19(17)23-20(18)26/h2-7,12-13,23,26H,8-11H2,1H3/b22-13+
InChIKeyVRQZBOXOMMQACZ-LPYMAVHISA-N
MW352.41 g/mol
LogP3.52
Rot. Bonds3

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

5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135482238) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135482238
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C20H21FN4O/c1-24-8-10-25(11-9-24)16-5-3-15(4-6-16)22-13-18-17-12-14(21)2-7-19(17)23-20(18)26/h2-7,12-13,23,26H,8-11H2,1H3/b22-13+
InChIKeyVRQZBOXOMMQACZ-LPYMAVHISA-N
XLogP3.52
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135482238) is 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2)CC1.
What is the InChIKey of 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is VRQZBOXOMMQACZ-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21FN4O/c1-24-8-10-25(11-9-24)16-5-3-15(4-6-16)22-13-18-17-12-14(21)2-7-19(17)23-20(18)26/h2-7,12-13,23,26H,8-11H2,1H3/b22-13+.
What are the key properties of 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 352.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135482238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).