N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide

C27H20N2O6 — CID 59061337

IUPACN-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)C(=CC=CC=CC1=C(O)c3cccc(NC(C)=O)c3C1=O)C2=O
InChIInChI=1S/C27H20N2O6/c1-14(30)28-20-12-6-10-16-22(20)26(34)18(24(16)32)8-4-3-5-9-19-25(33)17-11-7-13-21(29-15(2)31)23(17)27(19)35/h3-13,32H,1-2H3,(H,28,30)(H,29,31)
InChIKeyPOBPQRJSNBREQU-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.19
Rot. Bonds5

About N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide

N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide (PubChem CID 59061337) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide
PubChem CID59061337
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC NameN-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)C(=CC=CC=CC1=C(O)c3cccc(NC(C)=O)c3C1=O)C2=O
InChIInChI=1S/C27H20N2O6/c1-14(30)28-20-12-6-10-16-22(20)26(34)18(24(16)32)8-4-3-5-9-19-25(33)17-11-7-13-21(29-15(2)31)23(17)27(19)35/h3-13,32H,1-2H3,(H,28,30)(H,29,31)
InChIKeyPOBPQRJSNBREQU-UHFFFAOYSA-N
XLogP4.19
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)pent-3-enylidene]-1,3-dioxoinden-4-yl]acetamide
CID 91261906
2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59119853
N-(1,3,4-trioxoisoquinolin-5-yl)acetamide
CID 11572178
N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide
CID 70291421
N-(9-methylidene-10-oxoanthracen-1-yl)acetamide
CID 138614732
5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59061349
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethane
CID 143956506
N-(7-chloro-6-morpholin-4-yl-5,8-dioxonaphthalen-1-yl)acetamide
CID 5198828
N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide;N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide
CID 19828301
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
N-[7-[2-(dimethylamino)ethoxy]-5,8-dioxonaphthalen-1-yl]acetamide
CID 129281536
N-(3-methyl-4-oxo-2H-indeno[1,2-c]pyrazol-8-yl)acetamide
CID 11096756

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide?
The IUPAC name of N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide (CID 59061337) is N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide.
What is the SMILES notation for N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide?
The canonical SMILES for N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide is CC(=O)Nc1cccc2c1C(=O)C(=CC=CC=CC1=C(O)c3cccc(NC(C)=O)c3C1=O)C2=O.
What is the InChIKey of N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide?
The InChIKey is POBPQRJSNBREQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6/c1-14(30)28-20-12-6-10-16-22(20)26(34)18(24(16)32)8-4-3-5-9-19-25(33)17-11-7-13-21(29-15(2)31)23(17)27(19)35/h3-13,32H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide?
N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide has a molecular weight of 468.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide is sourced from PubChem (CID 59061337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).