deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane

C63H62N8O7 — CID 159190718

IUPACdeuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane
SMILESC.C1CCOC1.CCOC(=O)Cn1ccc2ccccc21.NC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.[H][2H].c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H13N3O2.C12H13NO2.C10H8N2O2.2C8H7N.C4H8O.CH4.H2/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;1-2-15-12(14)9-13-8-7-10-5-3-4-6-11(10)13;11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;;/h1-11,21H,(H,22,24,25);3-8H,2,9H2,1H3;1-5,12H,(H2,11,14);2*1-6,9H;1-4H2;1H4;1H/i;;;;;;;1+1
InChIKeyKOAZZELACAOUTE-MXGYIUITSA-N
MW1044.24 g/mol
LogP12.20
Rot. Bonds7

About deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane

deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane (PubChem CID 159190718) has the molecular formula C63H62N8O7 and a molecular weight of 1044.24 g/mol. Its IUPAC name is deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane.

Molecular Properties

Compound Namedeuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane
PubChem CID159190718
Molecular FormulaC63H62N8O7
Molecular Weight1044.24 g/mol
Exact Mass1043.48
IUPAC Namedeuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane
SMILESC.C1CCOC1.CCOC(=O)Cn1ccc2ccccc21.NC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.[H][2H].c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H13N3O2.C12H13NO2.C10H8N2O2.2C8H7N.C4H8O.CH4.H2/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;1-2-15-12(14)9-13-8-7-10-5-3-4-6-11(10)13;11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;;/h1-11,21H,(H,22,24,25);3-8H,2,9H2,1H3;1-5,12H,(H2,11,14);2*1-6,9H;1-4H2;1H4;1H/i;;;;;;;1+1
InChIKeyKOAZZELACAOUTE-MXGYIUITSA-N
XLogP12.20
TPSA214.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.24
LogP ≤ 512.20
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'}

Analyze deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane?
The IUPAC name of deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane (CID 159190718) is deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane.
What is the SMILES notation for deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane?
The canonical SMILES for deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane is C.C1CCOC1.CCOC(=O)Cn1ccc2ccccc21.NC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.[H][2H].c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane?
The InChIKey is KOAZZELACAOUTE-MXGYIUITSA-N. The full InChI is InChI=1S/C20H13N3O2.C12H13NO2.C10H8N2O2.2C8H7N.C4H8O.CH4.H2/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;1-2-15-12(14)9-13-8-7-10-5-3-4-6-11(10)13;11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;;/h1-11,21H,(H,22,24,25);3-8H,2,9H2,1H3;1-5,12H,(H2,11,14);2*1-6,9H;1-4H2;1H4;1H/i;;;;;;;1+1.
What are the key properties of deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane?
deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane has a molecular weight of 1044.24 g/mol, XLogP of 12.20, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;ethyl 2-indol-1-ylacetate;bis(1H-indole);3-indol-1-yl-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)-2-oxoacetamide;methane;oxolane is sourced from PubChem (CID 159190718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).