dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane

C44H46N2O13 — CID 158703733

IUPACdimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane
SMILESC.C.COC(=O)c1oc(C(=O)OC)c(-c2c[nH]c3ccccc23)c1OC.COC(=O)c1oc(C(=O)OC)c(-c2cn(Cc3ccc(OC)cc3)c3ccccc23)c1OC
InChIInChI=1S/C25H23NO7.C17H15NO6.2CH4/c1-29-16-11-9-15(10-12-16)13-26-14-18(17-7-5-6-8-19(17)26)20-21(30-2)23(25(28)32-4)33-22(20)24(27)31-3;1-21-13-12(10-8-18-11-7-5-4-6-9(10)11)14(16(19)22-2)24-15(13)17(20)23-3;;/h5-12,14H,13H2,1-4H3;4-8,18H,1-3H3;2*1H4
InChIKeyIHWCCEUSYOTNGK-UHFFFAOYSA-N
MW810.85 g/mol
LogP8.82
Rot. Bonds11

About dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane

dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane (PubChem CID 158703733) has the molecular formula C44H46N2O13 and a molecular weight of 810.85 g/mol. Its IUPAC name is dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane.

Molecular Properties

Compound Namedimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane
PubChem CID158703733
Molecular FormulaC44H46N2O13
Molecular Weight810.85 g/mol
Exact Mass810.30
IUPAC Namedimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane
SMILESC.C.COC(=O)c1oc(C(=O)OC)c(-c2c[nH]c3ccccc23)c1OC.COC(=O)c1oc(C(=O)OC)c(-c2cn(Cc3ccc(OC)cc3)c3ccccc23)c1OC
InChIInChI=1S/C25H23NO7.C17H15NO6.2CH4/c1-29-16-11-9-15(10-12-16)13-26-14-18(17-7-5-6-8-19(17)26)20-21(30-2)23(25(28)32-4)33-22(20)24(27)31-3;1-21-13-12(10-8-18-11-7-5-4-6-9(10)11)14(16(19)22-2)24-15(13)17(20)23-3;;/h5-12,14H,13H2,1-4H3;4-8,18H,1-3H3;2*1H4
InChIKeyIHWCCEUSYOTNGK-UHFFFAOYSA-N
XLogP8.82
TPSA179.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane with MolForge

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Related Compounds

(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 118715283
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
CID 102167878
2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-5-methyl-1,3,4-oxadiazole
CID 70677889
methyl 5-[[3-[(E)-[[2-(4-methoxyphenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398448
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 19173356
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5147141
N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 110357464
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
CID 141254418

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane?
The IUPAC name of dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane (CID 158703733) is dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane.
What is the SMILES notation for dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane?
The canonical SMILES for dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane is C.C.COC(=O)c1oc(C(=O)OC)c(-c2c[nH]c3ccccc23)c1OC.COC(=O)c1oc(C(=O)OC)c(-c2cn(Cc3ccc(OC)cc3)c3ccccc23)c1OC.
What is the InChIKey of dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane?
The InChIKey is IHWCCEUSYOTNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7.C17H15NO6.2CH4/c1-29-16-11-9-15(10-12-16)13-26-14-18(17-7-5-6-8-19(17)26)20-21(30-2)23(25(28)32-4)33-22(20)24(27)31-3;1-21-13-12(10-8-18-11-7-5-4-6-9(10)11)14(16(19)22-2)24-15(13)17(20)23-3;;/h5-12,14H,13H2,1-4H3;4-8,18H,1-3H3;2*1H4.
What are the key properties of dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane?
dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane has a molecular weight of 810.85 g/mol, XLogP of 8.82, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane is sourced from PubChem (CID 158703733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).