methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C24H21N3O4 — CID 176709237

IUPACmethyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(ccn3C)c2)C1=O)C(=O)OC
InChIInChI=1S/C24H21N3O4/c1-14(24(30)31-4)25-22(28)15(2)27-13-20-18(6-5-7-19(20)23(27)29)16-8-9-21-17(12-16)10-11-26(21)3/h5-12H,1-2,13H2,3-4H3,(H,25,28)
InChIKeyWVDOKQAFGJHFBF-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709237) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709237
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(ccn3C)c2)C1=O)C(=O)OC
InChIInChI=1S/C24H21N3O4/c1-14(24(30)31-4)25-22(28)15(2)27-13-20-18(6-5-7-19(20)23(27)29)16-8-9-21-17(12-16)10-11-26(21)3/h5-12H,1-2,13H2,3-4H3,(H,25,28)
InChIKeyWVDOKQAFGJHFBF-UHFFFAOYSA-N
XLogP3.12
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709237) is methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(ccn3C)c2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is WVDOKQAFGJHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-14(24(30)31-4)25-22(28)15(2)27-13-20-18(6-5-7-19(20)23(27)29)16-8-9-21-17(12-16)10-11-26(21)3/h5-12H,1-2,13H2,3-4H3,(H,25,28).
What are the key properties of methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).