N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide

C22H24BrN4O2+ — CID 2311216

IUPACN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
SMILESO=C(/N=N/c1c(O)n(C[NH+]2CCCCCC2)c2ccccc12)c1ccccc1Br
InChIInChI=1S/C22H23BrN4O2/c23-18-11-5-3-9-16(18)21(28)25-24-20-17-10-4-6-12-19(17)27(22(20)29)15-26-13-7-1-2-8-14-26/h3-6,9-12,29H,1-2,7-8,13-15H2/p+1/b25-24+
InChIKeyIKOYWKOXGUONOX-OCOZRVBESA-O
MW456.36 g/mol
LogP4.45
Rot. Bonds4

About N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide

N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide (PubChem CID 2311216) has the molecular formula C22H24BrN4O2+ and a molecular weight of 456.36 g/mol. Its IUPAC name is N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
PubChem CID2311216
Molecular FormulaC22H24BrN4O2+
Molecular Weight456.36 g/mol
Exact Mass455.11
IUPAC NameN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
SMILESO=C(/N=N/c1c(O)n(C[NH+]2CCCCCC2)c2ccccc12)c1ccccc1Br
InChIInChI=1S/C22H23BrN4O2/c23-18-11-5-3-9-16(18)21(28)25-24-20-17-10-4-6-12-19(17)27(22(20)29)15-26-13-7-1-2-8-14-26/h3-6,9-12,29H,1-2,7-8,13-15H2/p+1/b25-24+
InChIKeyIKOYWKOXGUONOX-OCOZRVBESA-O
XLogP4.45
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.45
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

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-(4-chlorophenoxy)acetamide
CID 2309760
N-[2-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-3-yl]iminopyridine-2-carboxamide
CID 2006781
2-[2-hydroxy-3-[(2-hydroxybenzoyl)diazenyl]indol-1-yl]acetate
CID 4090975
1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
CID 2013642
2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide
CID 5035763
diethyl-[2-[3-[(2-fluorobenzoyl)diazenyl]-2-hydroxyindol-1-yl]ethyl]azanium
CID 135577249
4-bromo-N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 4001444
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
CID 2024237
methyl 2-[2-hydroxy-3-[(2-methylbenzoyl)diazenyl]indol-1-yl]acetate
CID 135604079
N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]imino-2-methylbenzamide
CID 135426572
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide?
The IUPAC name of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide (CID 2311216) is N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide.
What is the SMILES notation for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide?
The canonical SMILES for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide is O=C(/N=N/c1c(O)n(C[NH+]2CCCCCC2)c2ccccc12)c1ccccc1Br.
What is the InChIKey of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide?
The InChIKey is IKOYWKOXGUONOX-OCOZRVBESA-O. The full InChI is InChI=1S/C22H23BrN4O2/c23-18-11-5-3-9-16(18)21(28)25-24-20-17-10-4-6-12-19(17)27(22(20)29)15-26-13-7-1-2-8-14-26/h3-6,9-12,29H,1-2,7-8,13-15H2/p+1/b25-24+.
What are the key properties of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide?
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide has a molecular weight of 456.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide is sourced from PubChem (CID 2311216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).