bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate

C108H121N11O27 — CID 157142257

IUPACbis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate
SMILESCCOC(=O)CN=O.CCOC(=O)CNC(=O)Oc1cc(OC(=O)NCC(=O)OCC)c2c(c1)O/C(=C\c1cn(CCCN(C)C)c3ccc(OC)cc13)C2=O.COc1ccc2c(c1)c(/C=C1\Oc3cc(C)cc(C)c3C1=O)cn2CCCN(C)C.COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C.COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C33H38N4O11.C25H28N2O3.2C23H24N2O5.C4H7NO3/c1-6-44-28(38)17-34-32(41)46-22-15-25-30(26(16-22)48-33(42)35-18-29(39)45-7-2)31(40)27(47-25)13-20-19-37(12-8-11-36(3)4)24-10-9-21(43-5)14-23(20)24;1-16-11-17(2)24-22(12-16)30-23(25(24)28)13-18-15-27(10-6-9-26(3)4)21-8-7-19(29-5)14-20(18)21;2*1-24(2)7-4-8-25-13-14(17-12-16(29-3)5-6-18(17)25)9-21-23(28)22-19(27)10-15(26)11-20(22)30-21;1-2-8-4(6)3-5-7/h9-10,13-16,19H,6-8,11-12,17-18H2,1-5H3,(H,34,41)(H,35,42);7-8,11-15H,6,9-10H2,1-5H3;2*5-6,9-13,26-27H,4,7-8H2,1-3H3;2-3H2,1H3/b27-13-;23-13-;2*21-9-;
InChIKeyAKHZCIYONGGBMP-HYWQETIZSA-N
MW2005.21 g/mol
LogP15.93
Rot. Bonds35

About bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate

bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate (PubChem CID 157142257) has the molecular formula C108H121N11O27 and a molecular weight of 2005.21 g/mol. Its IUPAC name is bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate.

Molecular Properties

Compound Namebis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate
PubChem CID157142257
Molecular FormulaC108H121N11O27
Molecular Weight2005.21 g/mol
Exact Mass2003.84
IUPAC Namebis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate
SMILESCCOC(=O)CN=O.CCOC(=O)CNC(=O)Oc1cc(OC(=O)NCC(=O)OCC)c2c(c1)O/C(=C\c1cn(CCCN(C)C)c3ccc(OC)cc13)C2=O.COc1ccc2c(c1)c(/C=C1\Oc3cc(C)cc(C)c3C1=O)cn2CCCN(C)C.COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C.COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C33H38N4O11.C25H28N2O3.2C23H24N2O5.C4H7NO3/c1-6-44-28(38)17-34-32(41)46-22-15-25-30(26(16-22)48-33(42)35-18-29(39)45-7-2)31(40)27(47-25)13-20-19-37(12-8-11-36(3)4)24-10-9-21(43-5)14-23(20)24;1-16-11-17(2)24-22(12-16)30-23(25(24)28)13-18-15-27(10-6-9-26(3)4)21-8-7-19(29-5)14-20(18)21;2*1-24(2)7-4-8-25-13-14(17-12-16(29-3)5-6-18(17)25)9-21-23(28)22-19(27)10-15(26)11-20(22)30-21;1-2-8-4(6)3-5-7/h9-10,13-16,19H,6-8,11-12,17-18H2,1-5H3,(H,34,41)(H,35,42);7-8,11-15H,6,9-10H2,1-5H3;2*5-6,9-13,26-27H,4,7-8H2,1-3H3;2-3H2,1H3/b27-13-;23-13-;2*21-9-;
InChIKeyAKHZCIYONGGBMP-HYWQETIZSA-N
XLogP15.93
TPSA440.71 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002005.21
LogP ≤ 515.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate?
The IUPAC name of bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate (CID 157142257) is bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate.
What is the SMILES notation for bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate?
The canonical SMILES for bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate is CCOC(=O)CN=O.CCOC(=O)CNC(=O)Oc1cc(OC(=O)NCC(=O)OCC)c2c(c1)O/C(=C\c1cn(CCCN(C)C)c3ccc(OC)cc13)C2=O.COc1ccc2c(c1)c(/C=C1\Oc3cc(C)cc(C)c3C1=O)cn2CCCN(C)C.COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C.COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C.
What is the InChIKey of bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate?
The InChIKey is AKHZCIYONGGBMP-HYWQETIZSA-N. The full InChI is InChI=1S/C33H38N4O11.C25H28N2O3.2C23H24N2O5.C4H7NO3/c1-6-44-28(38)17-34-32(41)46-22-15-25-30(26(16-22)48-33(42)35-18-29(39)45-7-2)31(40)27(47-25)13-20-19-37(12-8-11-36(3)4)24-10-9-21(43-5)14-23(20)24;1-16-11-17(2)24-22(12-16)30-23(25(24)28)13-18-15-27(10-6-9-26(3)4)21-8-7-19(29-5)14-20(18)21;2*1-24(2)7-4-8-25-13-14(17-12-16(29-3)5-6-18(17)25)9-21-23(28)22-19(27)10-15(26)11-20(22)30-21;1-2-8-4(6)3-5-7/h9-10,13-16,19H,6-8,11-12,17-18H2,1-5H3,(H,34,41)(H,35,42);7-8,11-15H,6,9-10H2,1-5H3;2*5-6,9-13,26-27H,4,7-8H2,1-3H3;2-3H2,1H3/b27-13-;23-13-;2*21-9-;.
What are the key properties of bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate?
bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate has a molecular weight of 2005.21 g/mol, XLogP of 15.93, 35 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one);(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4,6-dimethyl-1-benzofuran-3-one;ethyl 2-[[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetate;ethyl 2-nitrosoacetate is sourced from PubChem (CID 157142257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).