dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate

C17H13ClN2O8 — CID 134879210

IUPACdimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate
SMILESCOC(=O)C(N)=C=C(C(=O)OC)C1=C(Cl)C(=O)C(=O)c2cc(C(=O)OC)[nH]c21
InChIInChI=1S/C17H13ClN2O8/c1-26-15(23)6(4-8(19)16(24)27-2)10-11(18)14(22)13(21)7-5-9(17(25)28-3)20-12(7)10/h5,20H,19H2,1-3H3
InChIKeyXFBAEJXSBNWMRU-UHFFFAOYSA-N
MW408.75 g/mol
LogP0.23
Rot. Bonds4

About dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate

dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate (PubChem CID 134879210) has the molecular formula C17H13ClN2O8 and a molecular weight of 408.75 g/mol. Its IUPAC name is dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate.

Molecular Properties

Compound Namedimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate
PubChem CID134879210
Molecular FormulaC17H13ClN2O8
Molecular Weight408.75 g/mol
Exact Mass408.04
IUPAC Namedimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate
SMILESCOC(=O)C(N)=C=C(C(=O)OC)C1=C(Cl)C(=O)C(=O)c2cc(C(=O)OC)[nH]c21
InChIInChI=1S/C17H13ClN2O8/c1-26-15(23)6(4-8(19)16(24)27-2)10-11(18)14(22)13(21)7-5-9(17(25)28-3)20-12(7)10/h5,20H,19H2,1-3H3
InChIKeyXFBAEJXSBNWMRU-UHFFFAOYSA-N
XLogP0.23
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate?
The IUPAC name of dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate (CID 134879210) is dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate.
What is the SMILES notation for dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate?
The canonical SMILES for dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate is COC(=O)C(N)=C=C(C(=O)OC)C1=C(Cl)C(=O)C(=O)c2cc(C(=O)OC)[nH]c21.
What is the InChIKey of dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate?
The InChIKey is XFBAEJXSBNWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O8/c1-26-15(23)6(4-8(19)16(24)27-2)10-11(18)14(22)13(21)7-5-9(17(25)28-3)20-12(7)10/h5,20H,19H2,1-3H3.
What are the key properties of dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate?
dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate has a molecular weight of 408.75 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-4-(6-chloro-2-methoxycarbonyl-4,5-dioxo-1H-indol-7-yl)penta-2,3-dienedioate is sourced from PubChem (CID 134879210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).