dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate

C16H17NO8 — CID 101242826

IUPACdimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1c2cc(OC)ccc2N(C(=O)OC)C1O
InChIInChI=1S/C16H17NO8/c1-22-8-5-6-10-9(7-8)11(13(18)17(10)16(21)25-4)12(14(19)23-2)15(20)24-3/h5-7,13,18H,1-4H3
InChIKeyPGUGIZAKVXLFBW-UHFFFAOYSA-N
MW351.31 g/mol
LogP0.70
Rot. Bonds3

About dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate

dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate (PubChem CID 101242826) has the molecular formula C16H17NO8 and a molecular weight of 351.31 g/mol. Its IUPAC name is dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate
PubChem CID101242826
Molecular FormulaC16H17NO8
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Namedimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1c2cc(OC)ccc2N(C(=O)OC)C1O
InChIInChI=1S/C16H17NO8/c1-22-8-5-6-10-9(7-8)11(13(18)17(10)16(21)25-4)12(14(19)23-2)15(20)24-3/h5-7,13,18H,1-4H3
InChIKeyPGUGIZAKVXLFBW-UHFFFAOYSA-N
XLogP0.70
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate (CID 101242826) is dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C1c2cc(OC)ccc2N(C(=O)OC)C1O.
What is the InChIKey of dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate?
The InChIKey is PGUGIZAKVXLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO8/c1-22-8-5-6-10-9(7-8)11(13(18)17(10)16(21)25-4)12(14(19)23-2)15(20)24-3/h5-7,13,18H,1-4H3.
What are the key properties of dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate?
dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate has a molecular weight of 351.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-hydroxy-5-methoxy-1-methoxycarbonyl-2H-indol-3-ylidene)propanedioate is sourced from PubChem (CID 101242826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).