4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate

C44H47N3O15 — CID 90901437

IUPAC4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate
SMILESCOCOc1ccc2c(c1)c(C(C)=O)cn2C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)OC)cn2C
InChIInChI=1S/C16H17NO6.C15H15NO6.C13H15NO3/c1-17-8-12(14(18)7-15(19)16(20)22-3)11-6-10(23-9-21-2)4-5-13(11)17;1-16-7-11(13(17)6-14(18)15(19)20)10-5-9(22-8-21-2)3-4-12(10)16;1-9(15)12-7-14(2)13-5-4-10(6-11(12)13)17-8-16-3/h4-8,18H,9H2,1-3H3;3-7,17H,8H2,1-2H3,(H,19,20);4-7H,8H2,1-3H3
InChIKeyKJBZIYYAWLDEEZ-UHFFFAOYSA-N
MW857.87 g/mol
LogP5.88
Rot. Bonds16

About 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate

4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate (PubChem CID 90901437) has the molecular formula C44H47N3O15 and a molecular weight of 857.87 g/mol. Its IUPAC name is 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate.

Molecular Properties

Compound Name4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate
PubChem CID90901437
Molecular FormulaC44H47N3O15
Molecular Weight857.87 g/mol
Exact Mass857.30
IUPAC Name4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate
SMILESCOCOc1ccc2c(c1)c(C(C)=O)cn2C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)OC)cn2C
InChIInChI=1S/C16H17NO6.C15H15NO6.C13H15NO3/c1-17-8-12(14(18)7-15(19)16(20)22-3)11-6-10(23-9-21-2)4-5-13(11)17;1-16-7-11(13(17)6-14(18)15(19)20)10-5-9(22-8-21-2)3-4-12(10)16;1-9(15)12-7-14(2)13-5-4-10(6-11(12)13)17-8-16-3/h4-8,18H,9H2,1-3H3;3-7,17H,8H2,1-2H3,(H,19,20);4-7H,8H2,1-3H3
InChIKeyKJBZIYYAWLDEEZ-UHFFFAOYSA-N
XLogP5.88
TPSA225.44 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.87
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate?
The IUPAC name of 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate (CID 90901437) is 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate.
What is the SMILES notation for 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate?
The canonical SMILES for 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate is COCOc1ccc2c(c1)c(C(C)=O)cn2C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)OC)cn2C.
What is the InChIKey of 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate?
The InChIKey is KJBZIYYAWLDEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6.C15H15NO6.C13H15NO3/c1-17-8-12(14(18)7-15(19)16(20)22-3)11-6-10(23-9-21-2)4-5-13(11)17;1-16-7-11(13(17)6-14(18)15(19)20)10-5-9(22-8-21-2)3-4-12(10)16;1-9(15)12-7-14(2)13-5-4-10(6-11(12)13)17-8-16-3/h4-8,18H,9H2,1-3H3;3-7,17H,8H2,1-2H3,(H,19,20);4-7H,8H2,1-3H3.
What are the key properties of 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate?
4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate has a molecular weight of 857.87 g/mol, XLogP of 5.88, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoic acid;1-[5-(methoxymethoxy)-1-methylindol-3-yl]ethanone;methyl 4-hydroxy-4-[5-(methoxymethoxy)-1-methylindol-3-yl]-2-oxobut-3-enoate is sourced from PubChem (CID 90901437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).