methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate

C27H20N2O5 — CID 124879538

IUPACmethyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate
SMILESCOC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O
InChIInChI=1S/C27H20N2O5/c1-29-14-15(16-6-3-4-8-20(16)29)12-22-25(31)18-9-10-21-24(26(18)33-22)19(13-23(30)32-2)17-7-5-11-28-27(17)34-21/h3-12,14,19H,13H2,1-2H3/b22-12-/t19-/m0/s1
InChIKeyUKRGTTNCQLYCTO-ZIHVZMLCSA-N
MW452.47 g/mol
LogP4.99
Rot. Bonds3

About methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate

methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate (PubChem CID 124879538) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate
PubChem CID124879538
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Namemethyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate
SMILESCOC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O
InChIInChI=1S/C27H20N2O5/c1-29-14-15(16-6-3-4-8-20(16)29)12-22-25(31)18-9-10-21-24(26(18)33-22)19(13-23(30)32-2)17-7-5-11-28-27(17)34-21/h3-12,14,19H,13H2,1-2H3/b22-12-/t19-/m0/s1
InChIKeyUKRGTTNCQLYCTO-ZIHVZMLCSA-N
XLogP4.99
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate with MolForge

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Related Compounds

(2Z,9R)-9-(furan-2-yl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124876615
(2Z,9S)-9-(furan-2-yl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124876614
(2Z,9R)-9-(2,4-dimethoxyphenyl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879128
6-hydroxy-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 53411431
(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-9-[2-(pyridin-2-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122831
9-(3-hydroxyphenyl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163077928
9-(1,3-benzodioxol-5-yl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163027253
(2Z,9R)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122631
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 35493927
(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494042
N-(2-methoxyethyl)-2-[[2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 163010924
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate?
The IUPAC name of methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate (CID 124879538) is methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate.
What is the SMILES notation for methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate?
The canonical SMILES for methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate is COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O.
What is the InChIKey of methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate?
The InChIKey is UKRGTTNCQLYCTO-ZIHVZMLCSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-29-14-15(16-6-3-4-8-20(16)29)12-22-25(31)18-9-10-21-24(26(18)33-22)19(13-23(30)32-2)17-7-5-11-28-27(17)34-21/h3-12,14,19H,13H2,1-2H3/b22-12-/t19-/m0/s1.
What are the key properties of methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate?
methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate has a molecular weight of 452.47 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9R,13Z)-13-[(1-methylindol-3-yl)methylidene]-14-oxo-2,12-dioxa-4-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),16-hexaen-9-yl]acetate is sourced from PubChem (CID 124879538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).