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

C23H27FN4O — CID 135605311

IUPAC3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
SMILESCCC(C)N1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C23H27FN4O/c1-3-16(2)27-10-12-28(13-11-27)19-7-5-18(6-8-19)25-15-21-20-14-17(24)4-9-22(20)26-23(21)29/h4-9,14-16,26,29H,3,10-13H2,1-2H3/b25-15+
InChIKeyRDKNMNJFCUHAFY-MFKUBSTISA-N
MW394.49 g/mol
LogP4.68
Rot. Bonds5

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

3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol (PubChem CID 135605311) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
PubChem CID135605311
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
SMILESCCC(C)N1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C23H27FN4O/c1-3-16(2)27-10-12-28(13-11-27)19-7-5-18(6-8-19)25-15-21-20-14-17(24)4-9-22(20)26-23(21)29/h4-9,14-16,26,29H,3,10-13H2,1-2H3/b25-15+
InChIKeyRDKNMNJFCUHAFY-MFKUBSTISA-N
XLogP4.68
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.68
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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Related Compounds

5-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135482238
5-chloro-3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 136996251
3-[(3-ethylphenyl)iminomethyl]-5-fluoro-1H-indol-2-ol
CID 135604974
N-[4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]acetamide
CID 136996107
6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 137006478
6-methyl-3-[(4-piperidin-1-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 137006190
4-(4-butan-2-ylpiperazin-1-yl)phenol;dihydrobromide
CID 20519340
6-bromo-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135481875
3-(tert-butyliminomethyl)-5-fluoro-1H-indol-2-ol
CID 136996051
N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide
CID 140548059
6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol
CID 135605098
3-[[4-(4-butylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605429

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
The IUPAC name of 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol (CID 135605311) is 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
The canonical SMILES for 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol is CCC(C)N1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2)CC1.
What is the InChIKey of 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
The InChIKey is RDKNMNJFCUHAFY-MFKUBSTISA-N. The full InChI is InChI=1S/C23H27FN4O/c1-3-16(2)27-10-12-28(13-11-27)19-7-5-18(6-8-19)25-15-21-20-14-17(24)4-9-22(20)26-23(21)29/h4-9,14-16,26,29H,3,10-13H2,1-2H3/b25-15+.
What are the key properties of 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol has a molecular weight of 394.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol is sourced from PubChem (CID 135605311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).