[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate

C26H18N2O6 — CID 34503940

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]c2c1
InChIInChI=1S/C26H18N2O6/c1-33-15-10-9-14-11-21(27-20(14)12-15)26(32)34-13-22(29)28-19-8-4-7-18-23(19)25(31)17-6-3-2-5-16(17)24(18)30/h2-12,27H,13H2,1H3,(H,28,29)
InChIKeyXNBJEGWGSYANPY-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.75
Rot. Bonds5

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate (PubChem CID 34503940) has the molecular formula C26H18N2O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
PubChem CID34503940
Molecular FormulaC26H18N2O6
Molecular Weight454.44 g/mol
Exact Mass454.12
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]c2c1
InChIInChI=1S/C26H18N2O6/c1-33-15-10-9-14-11-21(27-20(14)12-15)26(32)34-13-22(29)28-19-8-4-7-18-23(19)25(31)17-6-3-2-5-16(17)24(18)30/h2-12,27H,13H2,1H3,(H,28,29)
InChIKeyXNBJEGWGSYANPY-UHFFFAOYSA-N
XLogP3.75
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34572910
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723432
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34505493
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 3677014
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
CID 3678328
6-methoxy-N-(2-phenylphenyl)-1H-indole-2-carboxamide
CID 138604809
[2-(4-acetamidophenyl)-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34506353
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18162351
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34506263
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate (CID 34503940) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate is COc1ccc2cc(C(=O)OCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]c2c1.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate?
The InChIKey is XNBJEGWGSYANPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6/c1-33-15-10-9-14-11-21(27-20(14)12-15)26(32)34-13-22(29)28-19-8-4-7-18-23(19)25(31)17-6-3-2-5-16(17)24(18)30/h2-12,27H,13H2,1H3,(H,28,29).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 34503940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).