3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol

C21H24FN4O+ — CID 135619443

IUPAC3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol
SMILESC[C@H]1CCC[NH+](Cn2c(O)c(/N=N/c3ccccc3F)c3ccccc32)C1
InChIInChI=1S/C21H23FN4O/c1-15-7-6-12-25(13-15)14-26-19-11-5-2-8-16(19)20(21(26)27)24-23-18-10-4-3-9-17(18)22/h2-5,8-11,15,27H,6-7,12-14H2,1H3/p+1/b24-23+/t15-/m0/s1
InChIKeyNZBRCPWBTUFFGC-KGHZBTQCSA-O
MW367.45 g/mol
LogP4.17
Rot. Bonds4

About 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol

3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol (PubChem CID 135619443) has the molecular formula C21H24FN4O+ and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol.

Molecular Properties

Compound Name3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol
PubChem CID135619443
Molecular FormulaC21H24FN4O+
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol
SMILESC[C@H]1CCC[NH+](Cn2c(O)c(/N=N/c3ccccc3F)c3ccccc32)C1
InChIInChI=1S/C21H23FN4O/c1-15-7-6-12-25(13-15)14-26-19-11-5-2-8-16(19)20(21(26)27)24-23-18-10-4-3-9-17(18)22/h2-5,8-11,15,27H,6-7,12-14H2,1H3/p+1/b24-23+/t15-/m0/s1
InChIKeyNZBRCPWBTUFFGC-KGHZBTQCSA-O
XLogP4.17
TPSA54.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
CID 2013642
N-[2-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-3-yl]iminopyridine-3-carboxamide
CID 135848862
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
CID 2311216
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide
CID 2316617
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide
CID 2309760
2-[3-[(2,4-difluorophenyl)diazenyl]-2-hydroxyindol-1-yl]ethyl-diethylazanium
CID 135734559
N-[2-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-3-yl]iminopyridine-2-carboxamide
CID 2006781
1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4615318
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-phenyldiazenylindol-2-ol
CID 135689109
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118
diethyl-[2-[3-[(2-fluorobenzoyl)diazenyl]-2-hydroxyindol-1-yl]ethyl]azanium
CID 135577249

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol?
The IUPAC name of 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol (CID 135619443) is 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol.
What is the SMILES notation for 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol?
The canonical SMILES for 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol is C[C@H]1CCC[NH+](Cn2c(O)c(/N=N/c3ccccc3F)c3ccccc32)C1.
What is the InChIKey of 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol?
The InChIKey is NZBRCPWBTUFFGC-KGHZBTQCSA-O. The full InChI is InChI=1S/C21H23FN4O/c1-15-7-6-12-25(13-15)14-26-19-11-5-2-8-16(19)20(21(26)27)24-23-18-10-4-3-9-17(18)22/h2-5,8-11,15,27H,6-7,12-14H2,1H3/p+1/b24-23+/t15-/m0/s1.
What are the key properties of 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol?
3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol has a molecular weight of 367.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol is sourced from PubChem (CID 135619443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).