(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)

C28H36N4O4 — CID 172871952

IUPAC(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
SMILESCCNCCc1c[nH]c2ccccc12.CCNCCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C12H16N2.C4H4O4/c2*1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12;5-3(6)1-2-4(7)8/h2*3-6,9,13-14H,2,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyITTRDEKQBZIZTI-WXXKFALUSA-N
MW492.62 g/mol
LogP4.35
Rot. Bonds10

About (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)

(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine) (PubChem CID 172871952) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
PubChem CID172871952
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
SMILESCCNCCc1c[nH]c2ccccc12.CCNCCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C12H16N2.C4H4O4/c2*1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12;5-3(6)1-2-4(7)8/h2*3-6,9,13-14H,2,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyITTRDEKQBZIZTI-WXXKFALUSA-N
XLogP4.35
TPSA130.24 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
N-[2-(ethylamino)ethyl]-4-(1H-indol-3-yl)butanamide
CID 62658030
1-[2-(1H-indol-3-yl)ethylamino]propan-2-one
CID 91330877
N-[3-(ethylamino)propyl]-4-(1H-indol-3-yl)butanamide
CID 43601757
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
N-tert-butyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109002301
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
2-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 108992856
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one
CID 11833647
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
[2-[2-[2-(1H-indol-3-yl)ethylamino]ethyl]phenyl]methanol
CID 71385029

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)?
The IUPAC name of (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine) (CID 172871952) is (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine) is CCNCCc1c[nH]c2ccccc12.CCNCCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)?
The InChIKey is ITTRDEKQBZIZTI-WXXKFALUSA-N. The full InChI is InChI=1S/2C12H16N2.C4H4O4/c2*1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12;5-3(6)1-2-4(7)8/h2*3-6,9,13-14H,2,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)?
(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine) has a molecular weight of 492.62 g/mol, XLogP of 4.35, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine) is sourced from PubChem (CID 172871952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).