tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate

C24H22FNO3 — CID 132573331

IUPACtert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C=C(C=O)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C24H22FNO3/c1-24(2,3)29-23(28)26-21-7-5-4-6-18(21)20-12-16(14-27)19(13-22(20)26)15-8-10-17(25)11-9-15/h4-12,14,19H,13H2,1-3H3/t19-/m1/s1
InChIKeyWSIMPHSPBJTTRV-LJQANCHMSA-N
MW391.44 g/mol
LogP5.49
Rot. Bonds2

About tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate

tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate (PubChem CID 132573331) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate
PubChem CID132573331
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Nametert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C=C(C=O)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C24H22FNO3/c1-24(2,3)29-23(28)26-21-7-5-4-6-18(21)20-12-16(14-27)19(13-22(20)26)15-8-10-17(25)11-9-15/h4-12,14,19H,13H2,1-3H3/t19-/m1/s1
InChIKeyWSIMPHSPBJTTRV-LJQANCHMSA-N
XLogP5.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate (CID 132573331) is tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C=C(C=O)[C@@H](c1ccc(F)cc1)C2.
What is the InChIKey of tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate?
The InChIKey is WSIMPHSPBJTTRV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-24(2,3)29-23(28)26-21-7-5-4-6-18(21)20-12-16(14-27)19(13-22(20)26)15-8-10-17(25)11-9-15/h4-12,14,19H,13H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate?
tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate is sourced from PubChem (CID 132573331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).