1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol

C21H23N4O+ — CID 135852419

IUPAC1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol
SMILESOc1c(/N=N/C2=[NH+]CCCCC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H22N4O/c26-21-20(24-23-19-13-5-2-8-14-22-19)17-11-6-7-12-18(17)25(21)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,26H,2,5,8,13-15H2/p+1/b24-23+
InChIKeyDMVLOVWPIOPJTG-WCWDXBQESA-O
MW347.44 g/mol
LogP3.53
Rot. Bonds3

About 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol

1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol (PubChem CID 135852419) has the molecular formula C21H23N4O+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol.

Molecular Properties

Compound Name1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol
PubChem CID135852419
Molecular FormulaC21H23N4O+
Molecular Weight347.44 g/mol
Exact Mass347.19
IUPAC Name1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol
SMILESOc1c(/N=N/C2=[NH+]CCCCC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H22N4O/c26-21-20(24-23-19-13-5-2-8-14-22-19)17-11-6-7-12-18(17)25(21)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,26H,2,5,8,13-15H2/p+1/b24-23+
InChIKeyDMVLOVWPIOPJTG-WCWDXBQESA-O
XLogP3.53
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.53
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-benzyl-3-[(2,4,6-trichlorophenyl)diazenyl]indol-2-ol
CID 4989962
3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol
CID 3696181
1-(1-benzyl-2-hydroxyindol-3-yl)iminoguanidine
CID 135754944
3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol
CID 4264321
4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049
[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminourea
CID 767162
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
CID 3362907
1-benzyl-3-nitrosoindol-2-ol;5-fluoro-1-[(4-fluorophenyl)methyl]-3-nitrosoindol-2-ol
CID 161156786
trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 135913127
N-(1-benzyl-2-hydroxyindol-3-yl)imino-5-chloro-2-hydroxybenzamide
CID 3532404
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol?
The IUPAC name of 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol (CID 135852419) is 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol.
What is the SMILES notation for 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol?
The canonical SMILES for 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol is Oc1c(/N=N/C2=[NH+]CCCCC2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol?
The InChIKey is DMVLOVWPIOPJTG-WCWDXBQESA-O. The full InChI is InChI=1S/C21H22N4O/c26-21-20(24-23-19-13-5-2-8-14-22-19)17-11-6-7-12-18(17)25(21)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,26H,2,5,8,13-15H2/p+1/b24-23+.
What are the key properties of 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol?
1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol has a molecular weight of 347.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yldiazenyl)indol-2-ol is sourced from PubChem (CID 135852419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).