[2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate

C26H37NO4 — CID 101402242

IUPAC[2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC1CC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)Cc2c1c1ccccc1n2C
InChIInChI=1S/C26H37NO4/c1-17-13-26(15-30-22(28)24(2,3)4,16-31-23(29)25(5,6)7)14-20-21(17)18-11-9-10-12-19(18)27(20)8/h9-12,17H,13-16H2,1-8H3
InChIKeyKDXAVKZNNJIRGJ-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.39
Rot. Bonds4

About [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate

[2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101402242) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101402242
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name[2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC1CC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)Cc2c1c1ccccc1n2C
InChIInChI=1S/C26H37NO4/c1-17-13-26(15-30-22(28)24(2,3)4,16-31-23(29)25(5,6)7)14-20-21(17)18-11-9-10-12-19(18)27(20)8/h9-12,17H,13-16H2,1-8H3
InChIKeyKDXAVKZNNJIRGJ-UHFFFAOYSA-N
XLogP5.39
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate (CID 101402242) is [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate is CC1CC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)Cc2c1c1ccccc1n2C.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KDXAVKZNNJIRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-17-13-26(15-30-22(28)24(2,3)4,16-31-23(29)25(5,6)7)14-20-21(17)18-11-9-10-12-19(18)27(20)8/h9-12,17H,13-16H2,1-8H3.
What are the key properties of [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate?
[2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 427.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101402242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).