dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate

C21H25NO4 — CID 102082702

IUPACdimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate
SMILESCOC(=O)C(CC=C=C(C)C)(Cc1cc2ccccc2n1C)C(=O)OC
InChIInChI=1S/C21H25NO4/c1-15(2)9-8-12-21(19(23)25-4,20(24)26-5)14-17-13-16-10-6-7-11-18(16)22(17)3/h6-8,10-11,13H,12,14H2,1-5H3
InChIKeySBVJYPYTJLAVPE-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.56
Rot. Bonds6

About dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate

dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate (PubChem CID 102082702) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate
PubChem CID102082702
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namedimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate
SMILESCOC(=O)C(CC=C=C(C)C)(Cc1cc2ccccc2n1C)C(=O)OC
InChIInChI=1S/C21H25NO4/c1-15(2)9-8-12-21(19(23)25-4,20(24)26-5)14-17-13-16-10-6-7-11-18(16)22(17)3/h6-8,10-11,13H,12,14H2,1-5H3
InChIKeySBVJYPYTJLAVPE-UHFFFAOYSA-N
XLogP3.56
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.56
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-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate?
The IUPAC name of dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate (CID 102082702) is dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate?
The canonical SMILES for dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate is COC(=O)C(CC=C=C(C)C)(Cc1cc2ccccc2n1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate?
The InChIKey is SBVJYPYTJLAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(2)9-8-12-21(19(23)25-4,20(24)26-5)14-17-13-16-10-6-7-11-18(16)22(17)3/h6-8,10-11,13H,12,14H2,1-5H3.
What are the key properties of dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate?
dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate has a molecular weight of 355.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-methylindol-2-yl)methyl]-2-(4-methylpenta-2,3-dienyl)propanedioate is sourced from PubChem (CID 102082702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).