aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)

C137H179N14O19PdY23-9 — CID 157142372

IUPACaniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)NCCn1c(CCN2C(=O)c3ccccc3C2=O)[c-]c2ccccc21.CN.Nc1ccccc1.O=C(O)CCNC(=O)OCc1ccccc1.O=C1c2ccccc2C(=O)N1CCc1[c-]c2ccccc2[nH]1.[CH2-]C(=O)CCN1C(=O)c2ccccc2C1=O.[CH2-]C(=O)CCNC(=O)OCc1ccccc1.[CH2-]Cc1[c-]c2ccccc2n1CCN[C-]=O.[CH3-].[H]/[C-]=C(/CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1.[Pd].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H26N3O4.C18H13N2O2.C18H15N2O2.C13H13N2O.C12H10NO3.C12H14NO3.C11H13NO4.C6H7N.10C2H6.CH5N.CH3.Pd.23Y/c1-25(2,3)32-24(31)26-13-15-27-18(16-17-8-4-7-11-21(17)27)12-14-28-22(29)19-9-5-6-10-20(19)23(28)30;21-17-14-6-2-3-7-15(14)18(22)20(17)10-9-13-11-12-5-1-4-8-16(12)19-13;1-13(19-14-7-3-2-4-8-14)11-12-20-17(21)15-9-5-6-10-16(15)18(20)22;1-2-12-9-11-5-3-4-6-13(11)15(12)8-7-14-10-16;1-8(14)6-7-13-11(15)9-4-2-3-5-10(9)12(13)16;1-10(14)7-8-13-12(15)16-9-11-5-3-2-4-6-11;13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;11*1-2;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,12-15H2,1-3H3,(H,26,31);1-8,19H,9-10H2;1-10,19H,11-12H2;3-6H,1-2,7-8H2,(H,14,16);2-5H,1,6-7H2;2-6H,1,7-9H2,(H,13,15);1-5H,6-8H2,(H,12,15)(H,13,14);1-5H,7H2;10*1-2H3;2H2,1H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;/q3*-1;-3;2*-1;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyICCPQGHRCBAYJL-UHFFFAOYSA-N
MW4477.28 g/mol
LogP26.85
Rot. Bonds32

About aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)

aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium) (PubChem CID 157142372) has the molecular formula C137H179N14O19PdY23-9 and a molecular weight of 4477.28 g/mol. Its IUPAC name is aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium).

Molecular Properties

Compound Nameaniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)
PubChem CID157142372
Molecular FormulaC137H179N14O19PdY23-9
Molecular Weight4477.28 g/mol
Exact Mass4475.09
IUPAC Nameaniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)NCCn1c(CCN2C(=O)c3ccccc3C2=O)[c-]c2ccccc21.CN.Nc1ccccc1.O=C(O)CCNC(=O)OCc1ccccc1.O=C1c2ccccc2C(=O)N1CCc1[c-]c2ccccc2[nH]1.[CH2-]C(=O)CCN1C(=O)c2ccccc2C1=O.[CH2-]C(=O)CCNC(=O)OCc1ccccc1.[CH2-]Cc1[c-]c2ccccc2n1CCN[C-]=O.[CH3-].[H]/[C-]=C(/CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1.[Pd].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H26N3O4.C18H13N2O2.C18H15N2O2.C13H13N2O.C12H10NO3.C12H14NO3.C11H13NO4.C6H7N.10C2H6.CH5N.CH3.Pd.23Y/c1-25(2,3)32-24(31)26-13-15-27-18(16-17-8-4-7-11-21(17)27)12-14-28-22(29)19-9-5-6-10-20(19)23(28)30;21-17-14-6-2-3-7-15(14)18(22)20(17)10-9-13-11-12-5-1-4-8-16(12)19-13;1-13(19-14-7-3-2-4-8-14)11-12-20-17(21)15-9-5-6-10-16(15)18(20)22;1-2-12-9-11-5-3-4-6-13(11)15(12)8-7-14-10-16;1-8(14)6-7-13-11(15)9-4-2-3-5-10(9)12(13)16;1-10(14)7-8-13-12(15)16-9-11-5-3-2-4-6-11;13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;11*1-2;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,12-15H2,1-3H3,(H,26,31);1-8,19H,9-10H2;1-10,19H,11-12H2;3-6H,1-2,7-8H2,(H,14,16);2-5H,1,6-7H2;2-6H,1,7-9H2,(H,13,15);1-5H,6-8H2,(H,12,15)(H,13,14);1-5H,7H2;10*1-2H3;2H2,1H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;/q3*-1;-3;2*-1;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyICCPQGHRCBAYJL-UHFFFAOYSA-N
XLogP26.85
TPSA454.77 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004477.28
LogP ≤ 526.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)?
The IUPAC name of aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium) (CID 157142372) is aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium).
What is the SMILES notation for aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)?
The canonical SMILES for aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)OC(=O)NCCn1c(CCN2C(=O)c3ccccc3C2=O)[c-]c2ccccc21.CN.Nc1ccccc1.O=C(O)CCNC(=O)OCc1ccccc1.O=C1c2ccccc2C(=O)N1CCc1[c-]c2ccccc2[nH]1.[CH2-]C(=O)CCN1C(=O)c2ccccc2C1=O.[CH2-]C(=O)CCNC(=O)OCc1ccccc1.[CH2-]Cc1[c-]c2ccccc2n1CCN[C-]=O.[CH3-].[H]/[C-]=C(/CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1.[Pd].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)?
The InChIKey is ICCPQGHRCBAYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N3O4.C18H13N2O2.C18H15N2O2.C13H13N2O.C12H10NO3.C12H14NO3.C11H13NO4.C6H7N.10C2H6.CH5N.CH3.Pd.23Y/c1-25(2,3)32-24(31)26-13-15-27-18(16-17-8-4-7-11-21(17)27)12-14-28-22(29)19-9-5-6-10-20(19)23(28)30;21-17-14-6-2-3-7-15(14)18(22)20(17)10-9-13-11-12-5-1-4-8-16(12)19-13;1-13(19-14-7-3-2-4-8-14)11-12-20-17(21)15-9-5-6-10-16(15)18(20)22;1-2-12-9-11-5-3-4-6-13(11)15(12)8-7-14-10-16;1-8(14)6-7-13-11(15)9-4-2-3-5-10(9)12(13)16;1-10(14)7-8-13-12(15)16-9-11-5-3-2-4-6-11;13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;11*1-2;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,12-15H2,1-3H3,(H,26,31);1-8,19H,9-10H2;1-10,19H,11-12H2;3-6H,1-2,7-8H2,(H,14,16);2-5H,1,6-7H2;2-6H,1,7-9H2,(H,13,15);1-5H,6-8H2,(H,12,15)(H,13,14);1-5H,7H2;10*1-2H3;2H2,1H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;/q3*-1;-3;2*-1;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium)?
aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium) has a molecular weight of 4477.28 g/mol, XLogP of 26.85, 32 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-(3-anilinobut-3-enyl)isoindole-1,3-dione;benzyl N-(3-oxobutyl)carbamate;tert-butyl N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3H-indol-3-id-1-yl]ethyl]carbamate;carbanide;2-[2-(1,3-dihydroindol-3-id-2-yl)ethyl]isoindole-1,3-dione;ethane;[2-(2-ethyl-3H-indol-3-id-1-yl)ethylamino]methanone;methanamine;2-(3-oxobutyl)isoindole-1,3-dione;palladium;3-(phenylmethoxycarbonylamino)propanoic acid;tricosakis(yttrium) is sourced from PubChem (CID 157142372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).