methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate

C16H19NO4 — CID 170439770

IUPACmethyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C(=O)N(C)c2c(C)ccc(C)c21)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-9-6-7-10(2)13-12(9)16(20,15(19)17(13)4)8-11(3)14(18)21-5/h6-7,20H,3,8H2,1-2,4-5H3
InChIKeyFRMBWCZCNUDYAW-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate

methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate (PubChem CID 170439770) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate
PubChem CID170439770
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C(=O)N(C)c2c(C)ccc(C)c21)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-9-6-7-10(2)13-12(9)16(20,15(19)17(13)4)8-11(3)14(18)21-5/h6-7,20H,3,8H2,1-2,4-5H3
InChIKeyFRMBWCZCNUDYAW-UHFFFAOYSA-N
XLogP1.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate (CID 170439770) is methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate is C=C(CC1(O)C(=O)N(C)c2c(C)ccc(C)c21)C(=O)OC.
What is the InChIKey of methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate?
The InChIKey is FRMBWCZCNUDYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9-6-7-10(2)13-12(9)16(20,15(19)17(13)4)8-11(3)14(18)21-5/h6-7,20H,3,8H2,1-2,4-5H3.
What are the key properties of methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate?
methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-hydroxy-1,4,7-trimethyl-2-oxoindol-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 170439770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).