ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid

C102H164N6O10 — CID 157163024

IUPACethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C(=O)c1cn(C)c2ccccc12.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.NC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/2C19H14N2O2.C12H11NO3.C8H9NO.C8H8O2.18C2H6/c2*1-21-11-14(13-9-5-6-10-15(13)21)17-16(18(22)20-19(17)23)12-7-3-2-4-8-12;1-13-7-9(11(14)12(15)16-2)8-5-3-4-6-10(8)13;2*9-8(10)6-7-4-2-1-3-5-7;18*1-2/h2*2-11H,1H3,(H,20,22,23);3-7H,1-2H3;1-5H,6H2,(H2,9,10);1-5H,6H2,(H,9,10);18*1-2H3
InChIKeyAMOWJOQAFMLICS-UHFFFAOYSA-N
MW1634.47 g/mol
LogP27.52
Rot. Bonds10

About ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid

ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid (PubChem CID 157163024) has the molecular formula C102H164N6O10 and a molecular weight of 1634.47 g/mol. Its IUPAC name is ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid.

Molecular Properties

Compound Nameethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid
PubChem CID157163024
Molecular FormulaC102H164N6O10
Molecular Weight1634.47 g/mol
Exact Mass1633.25
IUPAC Nameethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C(=O)c1cn(C)c2ccccc12.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.NC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/2C19H14N2O2.C12H11NO3.C8H9NO.C8H8O2.18C2H6/c2*1-21-11-14(13-9-5-6-10-15(13)21)17-16(18(22)20-19(17)23)12-7-3-2-4-8-12;1-13-7-9(11(14)12(15)16-2)8-5-3-4-6-10(8)13;2*9-8(10)6-7-4-2-1-3-5-7;18*1-2/h2*2-11H,1H3,(H,20,22,23);3-7H,1-2H3;1-5H,6H2,(H2,9,10);1-5H,6H2,(H,9,10);18*1-2H3
InChIKeyAMOWJOQAFMLICS-UHFFFAOYSA-N
XLogP27.52
TPSA230.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.47
LogP ≤ 527.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
2-[1-[2-[4-(1,2-Diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid
CID 177376154
2-[1-[3-[4-(1,2-Diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid
CID 177376155
2-[1-[4-[4-(1,2-Diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetic acid
CID 177376156
2-[1-[5-[4-(1,2-Diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid
CID 177376157
2-[1-[6-[4-(1,2-Diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetic acid
CID 177649348
(2S)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129901230
methyl (2S)-3-(1H-indol-3-yl)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905483

Frequently Asked Questions

What is the IUPAC name of ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid?
The IUPAC name of ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid (CID 157163024) is ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid.
What is the SMILES notation for ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid?
The canonical SMILES for ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C(=O)c1cn(C)c2ccccc12.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21.NC(=O)Cc1ccccc1.O=C(O)Cc1ccccc1.
What is the InChIKey of ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid?
The InChIKey is AMOWJOQAFMLICS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14N2O2.C12H11NO3.C8H9NO.C8H8O2.18C2H6/c2*1-21-11-14(13-9-5-6-10-15(13)21)17-16(18(22)20-19(17)23)12-7-3-2-4-8-12;1-13-7-9(11(14)12(15)16-2)8-5-3-4-6-10(8)13;2*9-8(10)6-7-4-2-1-3-5-7;18*1-2/h2*2-11H,1H3,(H,20,22,23);3-7H,1-2H3;1-5H,6H2,(H2,9,10);1-5H,6H2,(H,9,10);18*1-2H3.
What are the key properties of ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid?
ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid has a molecular weight of 1634.47 g/mol, XLogP of 27.52, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid is sourced from PubChem (CID 157163024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).