ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate

C29H25FN2O3 — CID 122219581

IUPACethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2c([nH]c3ccc(F)cc23)C[C@@H](c2ccccc2)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C29H25FN2O3/c1-3-35-27(33)26-25-19-15-18(30)13-14-22(19)31-23(25)16-21(17-9-5-4-6-10-17)29(26)20-11-7-8-12-24(20)32(2)28(29)34/h4-15,21,26,31H,3,16H2,1-2H3/t21-,26-,29+/m0/s1
InChIKeyWBULDURKMWFXPI-YRKLHJTHSA-N
MW468.53 g/mol
LogP5.21
Rot. Bonds3

About ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate

ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate (PubChem CID 122219581) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate
PubChem CID122219581
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Nameethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1c2c([nH]c3ccc(F)cc23)C[C@@H](c2ccccc2)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C29H25FN2O3/c1-3-35-27(33)26-25-19-15-18(30)13-14-22(19)31-23(25)16-21(17-9-5-4-6-10-17)29(26)20-11-7-8-12-24(20)32(2)28(29)34/h4-15,21,26,31H,3,16H2,1-2H3/t21-,26-,29+/m0/s1
InChIKeyWBULDURKMWFXPI-YRKLHJTHSA-N
XLogP5.21
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate (CID 122219581) is ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate is CCOC(=O)[C@@H]1c2c([nH]c3ccc(F)cc23)C[C@@H](c2ccccc2)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate?
The InChIKey is WBULDURKMWFXPI-YRKLHJTHSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-3-35-27(33)26-25-19-15-18(30)13-14-22(19)31-23(25)16-21(17-9-5-4-6-10-17)29(26)20-11-7-8-12-24(20)32(2)28(29)34/h4-15,21,26,31H,3,16H2,1-2H3/t21-,26-,29+/m0/s1.
What are the key properties of ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate?
ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-6-fluoro-1'-methyl-2'-oxo-2-phenylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-indole]-4-carboxylate is sourced from PubChem (CID 122219581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).