ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate

C36H36N2O4 — CID 177398039

IUPACethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N(Cc3ccc(-c4cc5ccccc5n4C)cc3)[C@@H]12
InChIInChI=1S/C36H36N2O4/c1-4-41-33(40)36-31-30(35(42-36)20-10-9-19-34(35,2)32(36)39)26-12-6-8-14-28(26)38(31)22-23-15-17-24(18-16-23)29-21-25-11-5-7-13-27(25)37(29)3/h5-8,11-18,21,30-31H,4,9-10,19-20,22H2,1-3H3/t30-,31+,34+,35-,36+/m1/s1
InChIKeyWEDLNOPHOGVXRY-XHJRGXQRSA-N
MW560.69 g/mol
LogP6.55
Rot. Bonds5

About ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate

ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate (PubChem CID 177398039) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
PubChem CID177398039
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Nameethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N(Cc3ccc(-c4cc5ccccc5n4C)cc3)[C@@H]12
InChIInChI=1S/C36H36N2O4/c1-4-41-33(40)36-31-30(35(42-36)20-10-9-19-34(35,2)32(36)39)26-12-6-8-14-28(26)38(31)22-23-15-17-24(18-16-23)29-21-25-11-5-7-13-27(25)37(29)3/h5-8,11-18,21,30-31H,4,9-10,19-20,22H2,1-3H3/t30-,31+,34+,35-,36+/m1/s1
InChIKeyWEDLNOPHOGVXRY-XHJRGXQRSA-N
XLogP6.55
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The IUPAC name of ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate (CID 177398039) is ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate is CCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N(Cc3ccc(-c4cc5ccccc5n4C)cc3)[C@@H]12.
What is the InChIKey of ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The InChIKey is WEDLNOPHOGVXRY-XHJRGXQRSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-4-41-33(40)36-31-30(35(42-36)20-10-9-19-34(35,2)32(36)39)26-12-6-8-14-28(26)38(31)22-23-15-17-24(18-16-23)29-21-25-11-5-7-13-27(25)37(29)3/h5-8,11-18,21,30-31H,4,9-10,19-20,22H2,1-3H3/t30-,31+,34+,35-,36+/m1/s1.
What are the key properties of ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate is sourced from PubChem (CID 177398039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).