[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate

C24H15N3O5 — CID 5100922

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15N3O5/c28-20(12-32-24(31)21-17-7-3-4-8-19(17)26-27-21)25-13-9-10-16-18(11-13)23(30)15-6-2-1-5-14(15)22(16)29/h1-11H,12H2,(H,25,28)(H,26,27)
InChIKeyAGCZHCHYEZJSHX-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.13
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 5100922) has the molecular formula C24H15N3O5 and a molecular weight of 425.40 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID5100922
Molecular FormulaC24H15N3O5
Molecular Weight425.40 g/mol
Exact Mass425.10
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15N3O5/c28-20(12-32-24(31)21-17-7-3-4-8-19(17)26-27-21)25-13-9-10-16-18(11-13)23(30)15-6-2-1-5-14(15)22(16)29/h1-11H,12H2,(H,25,28)(H,26,27)
InChIKeyAGCZHCHYEZJSHX-UHFFFAOYSA-N
XLogP3.13
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2523541
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534537
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
CID 4676467
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4226974
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540932

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 5100922) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is AGCZHCHYEZJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O5/c28-20(12-32-24(31)21-17-7-3-4-8-19(17)26-27-21)25-13-9-10-16-18(11-13)23(30)15-6-2-1-5-14(15)22(16)29/h1-11H,12H2,(H,25,28)(H,26,27).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 425.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 5100922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).