ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate

C36H26Cl2N2O4 — CID 122218094

IUPACethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@]1(c2cc(Cl)cc(Cl)c2)OC(c2ccccc2)=C(C#N)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C36H26Cl2N2O4/c1-3-43-33(41)23(2)36(26-18-27(37)20-28(38)19-26)35(30(21-39)32(44-36)25-14-8-5-9-15-25)29-16-10-11-17-31(29)40(34(35)42)22-24-12-6-4-7-13-24/h4-20H,2-3,22H2,1H3/t35-,36+/m1/s1
InChIKeyDBGULMUODLWWBY-XDSPJLLDSA-N
MW621.52 g/mol
LogP7.76
Rot. Bonds7

About ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate

ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate (PubChem CID 122218094) has the molecular formula C36H26Cl2N2O4 and a molecular weight of 621.52 g/mol. Its IUPAC name is ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate
PubChem CID122218094
Molecular FormulaC36H26Cl2N2O4
Molecular Weight621.52 g/mol
Exact Mass620.13
IUPAC Nameethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@]1(c2cc(Cl)cc(Cl)c2)OC(c2ccccc2)=C(C#N)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C36H26Cl2N2O4/c1-3-43-33(41)23(2)36(26-18-27(37)20-28(38)19-26)35(30(21-39)32(44-36)25-14-8-5-9-15-25)29-16-10-11-17-31(29)40(34(35)42)22-24-12-6-4-7-13-24/h4-20H,2-3,22H2,1H3/t35-,36+/m1/s1
InChIKeyDBGULMUODLWWBY-XDSPJLLDSA-N
XLogP7.76
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate (CID 122218094) is ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@]1(c2cc(Cl)cc(Cl)c2)OC(c2ccccc2)=C(C#N)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate?
The InChIKey is DBGULMUODLWWBY-XDSPJLLDSA-N. The full InChI is InChI=1S/C36H26Cl2N2O4/c1-3-43-33(41)23(2)36(26-18-27(37)20-28(38)19-26)35(30(21-39)32(44-36)25-14-8-5-9-15-25)29-16-10-11-17-31(29)40(34(35)42)22-24-12-6-4-7-13-24/h4-20H,2-3,22H2,1H3/t35-,36+/m1/s1.
What are the key properties of ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate?
ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate has a molecular weight of 621.52 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate is sourced from PubChem (CID 122218094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).