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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Related Compounds

tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate
CID 135034622
tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
CID 163211812
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
5-acetyl-4-(4-fluorophenyl)-3,4-dihydropyrano[3,2-b]indol-2-one
CID 102490730
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354

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).