methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate

C22H20N4O4 — CID 44541182

IUPACmethyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1(O)C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccccc21
InChIInChI=1S/C22H20N4O4/c1-15(20(27)30-2)22(29)18-10-6-7-11-19(18)26(21(22)28)14-17-13-25(24-23-17)12-16-8-4-3-5-9-16/h3-11,13,29H,1,12,14H2,2H3
InChIKeyNUMDENSCJXGPKP-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.79
Rot. Bonds6

About methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate

methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate (PubChem CID 44541182) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate
PubChem CID44541182
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Namemethyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1(O)C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccccc21
InChIInChI=1S/C22H20N4O4/c1-15(20(27)30-2)22(29)18-10-6-7-11-19(18)26(21(22)28)14-17-13-25(24-23-17)12-16-8-4-3-5-9-16/h3-11,13,29H,1,12,14H2,2H3
InChIKeyNUMDENSCJXGPKP-UHFFFAOYSA-N
XLogP1.79
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate (CID 44541182) is methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate is C=C(C(=O)OC)C1(O)C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate?
The InChIKey is NUMDENSCJXGPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-15(20(27)30-2)22(29)18-10-6-7-11-19(18)26(21(22)28)14-17-13-25(24-23-17)12-16-8-4-3-5-9-16/h3-11,13,29H,1,12,14H2,2H3.
What are the key properties of methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate?
methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate has a molecular weight of 404.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate is sourced from PubChem (CID 44541182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).