ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C23H22FNO3 — CID 102432092

IUPACethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)C[C@H](C(C)=O)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C23H22FNO3/c1-3-28-23(27)25-21-7-5-4-6-17(21)20-12-18(14(2)26)19(13-22(20)25)15-8-10-16(24)11-9-15/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyRDHPIUWDHVYBAN-MOPGFXCFSA-N
MW379.43 g/mol
LogP4.87
Rot. Bonds3

About ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate

ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 102432092) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
PubChem CID102432092
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Nameethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)C[C@H](C(C)=O)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C23H22FNO3/c1-3-28-23(27)25-21-7-5-4-6-17(21)20-12-18(14(2)26)19(13-22(20)25)15-8-10-16(24)11-9-15/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyRDHPIUWDHVYBAN-MOPGFXCFSA-N
XLogP4.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 3732923
ethyl 4-acetyl-2-cyclohexyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 72702213
ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 72702339
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate
CID 132573331
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl 2-carbazol-9-ylprop-2-enoate
CID 23150324
1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 161322254
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
CID 163211812
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 118103551

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 102432092) is ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate is CCOC(=O)n1c2c(c3ccccc31)C[C@H](C(C)=O)[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The InChIKey is RDHPIUWDHVYBAN-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-3-28-23(27)25-21-7-5-4-6-17(21)20-12-18(14(2)26)19(13-22(20)25)15-8-10-16(24)11-9-15/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 102432092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).