dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate

C19H21NO4 — CID 101403424

IUPACdimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate
SMILESC=C=CCC(Cc1cc2ccccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H21NO4/c1-5-6-11-19(17(21)23-3,18(22)24-4)13-15-12-14-9-7-8-10-16(14)20(15)2/h6-10,12H,1,11,13H2,2-4H3
InChIKeyAOLDHGJVDHFOQS-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds6

About dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate

dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate (PubChem CID 101403424) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate
PubChem CID101403424
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namedimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate
SMILESC=C=CCC(Cc1cc2ccccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H21NO4/c1-5-6-11-19(17(21)23-3,18(22)24-4)13-15-12-14-9-7-8-10-16(14)20(15)2/h6-10,12H,1,11,13H2,2-4H3
InChIKeyAOLDHGJVDHFOQS-UHFFFAOYSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate (CID 101403424) is dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate is C=C=CCC(Cc1cc2ccccc2n1C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate?
The InChIKey is AOLDHGJVDHFOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-5-6-11-19(17(21)23-3,18(22)24-4)13-15-12-14-9-7-8-10-16(14)20(15)2/h6-10,12H,1,11,13H2,2-4H3.
What are the key properties of dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate?
dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate has a molecular weight of 327.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-buta-2,3-dienyl-2-[(1-methylindol-2-yl)methyl]propanedioate is sourced from PubChem (CID 101403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).