tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate

C24H23NO3 — CID 135034622

IUPACtert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C=C(C=O)C(c1ccccc1)C2
InChIInChI=1S/C24H23NO3/c1-24(2,3)28-23(27)25-21-12-8-7-11-18(21)20-13-17(15-26)19(14-22(20)25)16-9-5-4-6-10-16/h4-13,15,19H,14H2,1-3H3
InChIKeyXXNOEDMIMHNKAD-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate

tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate (PubChem CID 135034622) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate
PubChem CID135034622
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Nametert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C=C(C=O)C(c1ccccc1)C2
InChIInChI=1S/C24H23NO3/c1-24(2,3)28-23(27)25-21-12-8-7-11-18(21)20-13-17(15-26)19(14-22(20)25)16-9-5-4-6-10-16/h4-13,15,19H,14H2,1-3H3
InChIKeyXXNOEDMIMHNKAD-UHFFFAOYSA-N
XLogP5.35
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.35
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 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate?
The IUPAC name of tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate (CID 135034622) is tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C=C(C=O)C(c1ccccc1)C2.
What is the InChIKey of tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate?
The InChIKey is XXNOEDMIMHNKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-24(2,3)28-23(27)25-21-12-8-7-11-18(21)20-13-17(15-26)19(14-22(20)25)16-9-5-4-6-10-16/h4-13,15,19H,14H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate?
tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate is sourced from PubChem (CID 135034622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).