ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate

C24H33NO4 — CID 101402233

IUPACditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1cc2ccccc2n1C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO4/c1-9-14-24(20(26)28-22(2,3)4,21(27)29-23(5,6)7)16-18-15-17-12-10-11-13-19(17)25(18)8/h9-13,15H,1,14,16H2,2-8H3
InChIKeyXLHLBYDRRAMYJO-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.97
Rot. Bonds6

About ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate

ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate (PubChem CID 101402233) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
PubChem CID101402233
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Nameditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1cc2ccccc2n1C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO4/c1-9-14-24(20(26)28-22(2,3)4,21(27)29-23(5,6)7)16-18-15-17-12-10-11-13-19(17)25(18)8/h9-13,15H,1,14,16H2,2-8H3
InChIKeyXLHLBYDRRAMYJO-UHFFFAOYSA-N
XLogP4.97
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate (CID 101402233) is ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate is C=CCC(Cc1cc2ccccc2n1C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The InChIKey is XLHLBYDRRAMYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-9-14-24(20(26)28-22(2,3)4,21(27)29-23(5,6)7)16-18-15-17-12-10-11-13-19(17)25(18)8/h9-13,15H,1,14,16H2,2-8H3.
What are the key properties of ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate has a molecular weight of 399.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 101402233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).