(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile

C30H37N3O6 — CID 45046950

IUPAC(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCNCCc2c[nH]c3ccccc23)C(C)C)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H33N3O2.C4H4O4/c1-19(2)26(18-27,21-10-11-24(30-3)25(16-21)31-4)13-7-14-28-15-12-20-17-29-23-9-6-5-8-22(20)23;5-3(6)1-2-4(7)8/h5-6,8-11,16-17,19,28-29H,7,12-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGTGKIJTXVRVYIS-WLHGVMLRSA-N
MW535.64 g/mol
LogP4.93
Rot. Bonds13

About (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile

(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile (PubChem CID 45046950) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
PubChem CID45046950
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCNCCc2c[nH]c3ccccc23)C(C)C)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H33N3O2.C4H4O4/c1-19(2)26(18-27,21-10-11-24(30-3)25(16-21)31-4)13-7-14-28-15-12-20-17-29-23-9-6-5-8-22(20)23;5-3(6)1-2-4(7)8/h5-6,8-11,16-17,19,28-29H,7,12-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGTGKIJTXVRVYIS-WLHGVMLRSA-N
XLogP4.93
TPSA144.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
CID 172871952
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate
CID 141227681
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 108510193
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 145169105
N-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109027566
3-[2-(1H-indol-3-yl)ethylamino]-N-(2-methoxyphenyl)propanamide
CID 109027558
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile (CID 45046950) is (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile is COc1ccc(C(C#N)(CCCNCCc2c[nH]c3ccccc23)C(C)C)cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is GTGKIJTXVRVYIS-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H33N3O2.C4H4O4/c1-19(2)26(18-27,21-10-11-24(30-3)25(16-21)31-4)13-7-14-28-15-12-20-17-29-23-9-6-5-8-22(20)23;5-3(6)1-2-4(7)8/h5-6,8-11,16-17,19,28-29H,7,12-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile?
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 535.64 g/mol, XLogP of 4.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 45046950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).