5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid

C25H24N4O5 — CID 136931651

IUPAC5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid
SMILES[H]/N=C(C)/C(=N/Nc1cc(C)cc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H24N4O5/c1-13-10-18(20-8-9-21(34-20)25(32)33)23(30)19(11-13)28-29-22(14(2)26)24(31)27-17-7-6-15-4-3-5-16(15)12-17/h6-12,26,28,30H,3-5H2,1-2H3,(H,27,31)(H,32,33)/b26-14+,29-22-
InChIKeyYUMBKWVEOQDRQJ-HQHFBLPLSA-N
MW460.49 g/mol
LogP4.59
Rot. Bonds7

About 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid

5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid (PubChem CID 136931651) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid
PubChem CID136931651
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid
SMILES[H]/N=C(C)/C(=N/Nc1cc(C)cc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H24N4O5/c1-13-10-18(20-8-9-21(34-20)25(32)33)23(30)19(11-13)28-29-22(14(2)26)24(31)27-17-7-6-15-4-3-5-16(15)12-17/h6-12,26,28,30H,3-5H2,1-2H3,(H,27,31)(H,32,33)/b26-14+,29-22-
InChIKeyYUMBKWVEOQDRQJ-HQHFBLPLSA-N
XLogP4.59
TPSA148.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
CID 143836246
3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid
CID 136931653
acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol
CID 143836171
2-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2634509
N-(2,3-dihydro-1H-inden-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 43163947
N-(2,3-dihydro-1H-inden-5-yl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide
CID 166277072
N-(2,3-diiminobutyl)-2,3-dihydro-1H-inden-5-amine
CID 143836198
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-ethylphenyl)urea
CID 17282136
N-(2,3-dihydro-1H-inden-5-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 17249562
5-[2-methoxy-5-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91688019
N-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
CID 59873074
1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62095213

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid (CID 136931651) is 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid is [H]/N=C(C)/C(=N/Nc1cc(C)cc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid?
The InChIKey is YUMBKWVEOQDRQJ-HQHFBLPLSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-13-10-18(20-8-9-21(34-20)25(32)33)23(30)19(11-13)28-29-22(14(2)26)24(31)27-17-7-6-15-4-3-5-16(15)12-17/h6-12,26,28,30H,3-5H2,1-2H3,(H,27,31)(H,32,33)/b26-14+,29-22-.
What are the key properties of 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid?
5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid is sourced from PubChem (CID 136931651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).