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;oxolane;propane

C65H64N8O7 — CID 158588163

IUPACethyl 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;oxolane;propane
SMILESC1CCOC1.CCC.CCOC(=O)Cn1ccc2ccccc21.NC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H13N3O2.C12H13NO2.C10H8N2O2.2C8H7N.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;1-2-15-12(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;1-3-2/h1-11,21H,(H,22,24,25);3-8H,2,9H2,1H3;1-5,12H,(H2,11,14);2*1-6,9H;1-4H2;3H2,1-2H3
InChIKeyHUCAZVJXILYFCT-UHFFFAOYSA-N
MW1069.28 g/mol
LogP12.74
Rot. Bonds7

About 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;oxolane;propane

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;oxolane;propane (PubChem CID 158588163) has the molecular formula C65H64N8O7 and a molecular weight of 1069.28 g/mol. Its IUPAC name is 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;oxolane;propane.

Molecular Properties

Compound Nameethyl 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;oxolane;propane
PubChem CID158588163
Molecular FormulaC65H64N8O7
Molecular Weight1069.28 g/mol
Exact Mass1068.49
IUPAC Nameethyl 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;oxolane;propane
SMILESC1CCOC1.CCC.CCOC(=O)Cn1ccc2ccccc21.NC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H13N3O2.C12H13NO2.C10H8N2O2.2C8H7N.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;1-2-15-12(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;1-3-2/h1-11,21H,(H,22,24,25);3-8H,2,9H2,1H3;1-5,12H,(H2,11,14);2*1-6,9H;1-4H2;3H2,1-2H3
InChIKeyHUCAZVJXILYFCT-UHFFFAOYSA-N
XLogP12.74
TPSA214.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.28
LogP ≤ 512.74
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

(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768776
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 10440529
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 10676318
(Benzyl-{3-(1H-indol-3-yl)-2-[(quinoline-3-carbonyl)-amino]-propionyl}-amino)-acetic acid ethyl ester
CID 15104628
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44306023
methyl 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)propanoate
CID 381617
5-(1H-indol-3-ylmethyl)-3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 4619210
(Ilpwkwpwwpwpp)2K-NH2
CID 44395610
H-D-aIle-D-Leu-D-Pro-D-Trp-D-Lys-D-Trp-D-Pro-D-Trp-D-Trp-D-Pro-D-Trp-D-Pro-D-Pro-DL-Lys(1)-NH2.H-D-aIle-D-Leu-D-Pro-D-Trp-D-Lys-D-Trp-D-Pro-D-Trp-D-Trp-D-Pro-D-Trp-D-Pro-D-Pro-(1)
CID 44395611
dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate
CID 52940859
methyl (1R,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52940870

Frequently Asked Questions

What is the IUPAC name of 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;oxolane;propane?
The IUPAC name of 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;oxolane;propane (CID 158588163) is 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;oxolane;propane.
What is the SMILES notation for 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;oxolane;propane?
The canonical SMILES for 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;oxolane;propane is C1CCOC1.CCC.CCOC(=O)Cn1ccc2ccccc21.NC(=O)C(=O)c1c[nH]c2ccccc12.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 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;oxolane;propane?
The InChIKey is HUCAZVJXILYFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2.C12H13NO2.C10H8N2O2.2C8H7N.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;1-2-15-12(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;1-3-2/h1-11,21H,(H,22,24,25);3-8H,2,9H2,1H3;1-5,12H,(H2,11,14);2*1-6,9H;1-4H2;3H2,1-2H3.
What are the key properties of 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;oxolane;propane?
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;oxolane;propane has a molecular weight of 1069.28 g/mol, XLogP of 12.74, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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;oxolane;propane is sourced from PubChem (CID 158588163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).