ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C29H33NO3 — CID 72702339

IUPACethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)[C@H](c1ccccc1)[C@@H](C(C)=O)[C@H](C1CCCCC1)C2
InChIInChI=1S/C29H33NO3/c1-3-33-29(32)30-24-17-11-10-16-22(24)28-25(30)18-23(20-12-6-4-7-13-20)26(19(2)31)27(28)21-14-8-5-9-15-21/h5,8-11,14-17,20,23,26-27H,3-4,6-7,12-13,18H2,1-2H3/t23-,26-,27+/m0/s1
InChIKeyPQVIDFWYVIMHMF-MSLLRLGPSA-N
MW443.59 g/mol
LogP6.74
Rot. Bonds4

About ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate

ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 72702339) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
PubChem CID72702339
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Nameethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)[C@H](c1ccccc1)[C@@H](C(C)=O)[C@H](C1CCCCC1)C2
InChIInChI=1S/C29H33NO3/c1-3-33-29(32)30-24-17-11-10-16-22(24)28-25(30)18-23(20-12-6-4-7-13-20)26(19(2)31)27(28)21-14-8-5-9-15-21/h5,8-11,14-17,20,23,26-27H,3-4,6-7,12-13,18H2,1-2H3/t23-,26-,27+/m0/s1
InChIKeyPQVIDFWYVIMHMF-MSLLRLGPSA-N
XLogP6.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-2-cyclohexyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 72702213
ethyl (2R,3S)-3-acetyl-2-(4-fluorophenyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102432092
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
CID 90608416
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CID 2755637
15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
CID 102258390
cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide
CID 175101977
ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate
CID 10347952
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethane;1-(9-ethyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 91537262

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The IUPAC name of ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 72702339) is ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate is CCOC(=O)n1c2c(c3ccccc31)[C@H](c1ccccc1)[C@@H](C(C)=O)[C@H](C1CCCCC1)C2.
What is the InChIKey of ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The InChIKey is PQVIDFWYVIMHMF-MSLLRLGPSA-N. The full InChI is InChI=1S/C29H33NO3/c1-3-33-29(32)30-24-17-11-10-16-22(24)28-25(30)18-23(20-12-6-4-7-13-20)26(19(2)31)27(28)21-14-8-5-9-15-21/h5,8-11,14-17,20,23,26-27H,3-4,6-7,12-13,18H2,1-2H3/t23-,26-,27+/m0/s1.
What are the key properties of ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-3-acetyl-2-cyclohexyl-4-phenyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 72702339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).