diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate

C19H24N2O4 — CID 5165516

IUPACdiethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2c(C)c(C)n(C)c12)C(=O)OCC
InChIInChI=1S/C19H24N2O4/c1-6-24-18(22)15(19(23)25-7-2)11-20-16-10-8-9-14-12(3)13(4)21(5)17(14)16/h8-11,20H,6-7H2,1-5H3
InChIKeyPBRXIWLFKIZMFH-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.22
Rot. Bonds6

About diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate

diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate (PubChem CID 5165516) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate
PubChem CID5165516
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namediethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2c(C)c(C)n(C)c12)C(=O)OCC
InChIInChI=1S/C19H24N2O4/c1-6-24-18(22)15(19(23)25-7-2)11-20-16-10-8-9-14-12(3)13(4)21(5)17(14)16/h8-11,20H,6-7H2,1-5H3
InChIKeyPBRXIWLFKIZMFH-UHFFFAOYSA-N
XLogP3.22
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate (CID 5165516) is diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cccc2c(C)c(C)n(C)c12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate?
The InChIKey is PBRXIWLFKIZMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-6-24-18(22)15(19(23)25-7-2)11-20-16-10-8-9-14-12(3)13(4)21(5)17(14)16/h8-11,20H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate has a molecular weight of 344.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1,2,3-trimethylindol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 5165516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).