bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane

C64H62N8O7 — CID 159491643

IUPACbis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane
SMILESC1CCOC1.CCC.COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)Cn1ccc2ccccc21.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H13N3O2.C11H9NO3.C10H10N2O.2C8H7N.C4H8O.C3H8/c24-19-17(14-11-21-15-7-3-2-6-13(14)15)18(20(25)22-19)23-10-9-12-5-1-4-8-16(12)23;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;11-10(13)7-12-6-5-8-3-1-2-4-9(8)12;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;1-3-2/h1-11,21H,(H,22,24,25);2-6,12H,1H3;1-6H,7H2,(H2,11,13);2*1-6,9H;1-4H2;3H2,1-2H3
InChIKeyLYGMHULGDMJKOT-UHFFFAOYSA-N
MW1055.25 g/mol
LogP12.35
Rot. Bonds6

About bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane

bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane (PubChem CID 159491643) has the molecular formula C64H62N8O7 and a molecular weight of 1055.25 g/mol. Its IUPAC name is bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane.

Molecular Properties

Compound Namebis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane
PubChem CID159491643
Molecular FormulaC64H62N8O7
Molecular Weight1055.25 g/mol
Exact Mass1054.47
IUPAC Namebis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane
SMILESC1CCOC1.CCC.COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)Cn1ccc2ccccc21.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H13N3O2.C11H9NO3.C10H10N2O.2C8H7N.C4H8O.C3H8/c24-19-17(14-11-21-15-7-3-2-6-13(14)15)18(20(25)22-19)23-10-9-12-5-1-4-8-16(12)23;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;11-10(13)7-12-6-5-8-3-1-2-4-9(8)12;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;1-3-2/h1-11,21H,(H,22,24,25);2-6,12H,1H3;1-6H,7H2,(H2,11,13);2*1-6,9H;1-4H2;3H2,1-2H3
InChIKeyLYGMHULGDMJKOT-UHFFFAOYSA-N
XLogP12.35
TPSA214.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.25
LogP ≤ 512.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[(2S)-1-(1H-indol-3-yl)-3-[4-[4-[1-[(2S)-3-(1H-indol-3-yl)-2-[[1-(4-oxalophenyl)triazole-4-carbonyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propan-2-yl]carbamoyl]triazol-1-yl]phenyl]-2-oxoacetic acid
CID 16186374
2-[4-[4-[[(2S)-1-(1H-indol-3-yl)-3-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-2-[[1-(4-oxalophenyl)triazole-4-carbonyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propan-2-yl]carbamoyl]triazol-1-yl]phenyl]-2-oxoacetic acid
CID 44422025
methyl 2-[[2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129895
4-({4-[4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]-1-methyl-1H-pyrrole-2-carbonyl}-amino)-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 44364173
Ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate
CID 177376149
Ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate
CID 177376150
Ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate
CID 177376151
Ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate
CID 177376152
Ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate
CID 177376153
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129787
methyl 2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129788
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129789

Frequently Asked Questions

What is the IUPAC name of bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane?
The IUPAC name of bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane (CID 159491643) is bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane.
What is the SMILES notation for bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane?
The canonical SMILES for bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane is C1CCOC1.CCC.COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)Cn1ccc2ccccc21.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane?
The InChIKey is LYGMHULGDMJKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2.C11H9NO3.C10H10N2O.2C8H7N.C4H8O.C3H8/c24-19-17(14-11-21-15-7-3-2-6-13(14)15)18(20(25)22-19)23-10-9-12-5-1-4-8-16(12)23;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;11-10(13)7-12-6-5-8-3-1-2-4-9(8)12;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;1-3-2/h1-11,21H,(H,22,24,25);2-6,12H,1H3;1-6H,7H2,(H2,11,13);2*1-6,9H;1-4H2;3H2,1-2H3.
What are the key properties of bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane?
bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane has a molecular weight of 1055.25 g/mol, XLogP of 12.35, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-indole);2-indol-1-ylacetamide;3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(1H-indol-3-yl)-2-oxoacetate;oxolane;propane is sourced from PubChem (CID 159491643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).