N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide

C24H29N4O3+ — CID 2316617

IUPACN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)/N=N/c2c(O)n(C[NH+]3CCCCCC3)c3ccccc23)cc1
InChIInChI=1S/C24H28N4O3/c1-31-19-12-10-18(11-13-19)16-22(29)25-26-23-20-8-4-5-9-21(20)28(24(23)30)17-27-14-6-2-3-7-15-27/h4-5,8-13,30H,2-3,6-7,14-17H2,1H3/p+1/b26-25+
InChIKeyPVTALZPPYOWEOE-OCEACIFDSA-O
MW421.52 g/mol
LogP3.62
Rot. Bonds6

About N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide

N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide (PubChem CID 2316617) has the molecular formula C24H29N4O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide
PubChem CID2316617
Molecular FormulaC24H29N4O3+
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC NameN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)/N=N/c2c(O)n(C[NH+]3CCCCCC3)c3ccccc23)cc1
InChIInChI=1S/C24H28N4O3/c1-31-19-12-10-18(11-13-19)16-22(29)25-26-23-20-8-4-5-9-21(20)28(24(23)30)17-27-14-6-2-3-7-15-27/h4-5,8-13,30H,2-3,6-7,14-17H2,1H3/p+1/b26-25+
InChIKeyPVTALZPPYOWEOE-OCEACIFDSA-O
XLogP3.62
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide
CID 2309760
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
CID 2311216
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 135965740
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 135526911
N-[2-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-3-yl]iminopyridine-3-carboxamide
CID 135848862
1-[(4-methoxyphenyl)methyl]-3-nitrosoindol-2-ol
CID 2142444
methyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 1270570
N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide
CID 2018731
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2-phenylacetamide
CID 726771
N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3544064
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
CID 2013642

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide (CID 2316617) is N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)/N=N/c2c(O)n(C[NH+]3CCCCCC3)c3ccccc23)cc1.
What is the InChIKey of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide?
The InChIKey is PVTALZPPYOWEOE-OCEACIFDSA-O. The full InChI is InChI=1S/C24H28N4O3/c1-31-19-12-10-18(11-13-19)16-22(29)25-26-23-20-8-4-5-9-21(20)28(24(23)30)17-27-14-6-2-3-7-15-27/h4-5,8-13,30H,2-3,6-7,14-17H2,1H3/p+1/b26-25+.
What are the key properties of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide?
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide has a molecular weight of 421.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2316617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).