diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate

C20H24ClNO4 — CID 45039002

IUPACdiethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate
SMILES[2H]C([2H])([2H])C(C(=O)OCC)(C(=O)OCC)C1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H24ClNO4/c1-4-25-18(23)20(3,19(24)26-5-2)12-6-8-14-15-11-13(21)7-9-16(15)22-17(14)10-12/h7,9,11-12,22H,4-6,8,10H2,1-3H3/i3D3
InChIKeyXWJZVIIPTMHYNQ-HPRDVNIFSA-N
MW380.89 g/mol
LogP4.06
Rot. Bonds6

About diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate

diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate (PubChem CID 45039002) has the molecular formula C20H24ClNO4 and a molecular weight of 380.89 g/mol. Its IUPAC name is diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate
PubChem CID45039002
Molecular FormulaC20H24ClNO4
Molecular Weight380.89 g/mol
Exact Mass380.16
IUPAC Namediethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate
SMILES[2H]C([2H])([2H])C(C(=O)OCC)(C(=O)OCC)C1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H24ClNO4/c1-4-25-18(23)20(3,19(24)26-5-2)12-6-8-14-15-11-13(21)7-9-16(15)22-17(14)10-12/h7,9,11-12,22H,4-6,8,10H2,1-3H3/i3D3
InChIKeyXWJZVIIPTMHYNQ-HPRDVNIFSA-N
XLogP4.06
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate?
The IUPAC name of diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate (CID 45039002) is diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate.
What is the SMILES notation for diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate?
The canonical SMILES for diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate is [2H]C([2H])([2H])C(C(=O)OCC)(C(=O)OCC)C1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate?
The InChIKey is XWJZVIIPTMHYNQ-HPRDVNIFSA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-4-25-18(23)20(3,19(24)26-5-2)12-6-8-14-15-11-13(21)7-9-16(15)22-17(14)10-12/h7,9,11-12,22H,4-6,8,10H2,1-3H3/i3D3.
What are the key properties of diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate?
diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate has a molecular weight of 380.89 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate is sourced from PubChem (CID 45039002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).