(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine

C17H22N2O4 — CID 5380391

IUPAC(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
SMILESCC(C)NCCc1c[nH]c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H18N2.C4H4O4/c1-10(2)14-8-7-11-9-15-13-6-4-3-5-12(11)13;5-3(6)1-2-4(7)8/h3-6,9-10,14-15H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCKRYLZSOJYTSQF-BTJKTKAUSA-N
MW318.37 g/mol
LogP2.42
Rot. Bonds6

About (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine

(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine (PubChem CID 5380391) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
PubChem CID5380391
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
SMILESCC(C)NCCc1c[nH]c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H18N2.C4H4O4/c1-10(2)14-8-7-11-9-15-13-6-4-3-5-12(11)13;5-3(6)1-2-4(7)8/h3-6,9-10,14-15H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCKRYLZSOJYTSQF-BTJKTKAUSA-N
XLogP2.42
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
N-[2-(1H-indol-3-yl)ethyl]-3-methylbutan-2-amine
CID 43202427
N-[2-(1H-indol-3-yl)ethyl]-N'-propan-2-yloxamide
CID 2026350
2-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 108992856
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
N'-(1H-indol-3-ylmethyl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409137
N-[2-(1H-indol-3-yl)ethyl]-2-(propan-2-ylcarbamoylamino)acetamide
CID 112993944
(2R)-2-[2-(1H-indol-3-yl)ethylamino]-N,N-dimethyl-2-phenylacetamide
CID 40938355
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
N-benzhydryl-2-(1H-indol-3-yl)ethanamine
CID 101231581
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine (CID 5380391) is (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine is CC(C)NCCc1c[nH]c2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine?
The InChIKey is CKRYLZSOJYTSQF-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H18N2.C4H4O4/c1-10(2)14-8-7-11-9-15-13-6-4-3-5-12(11)13;5-3(6)1-2-4(7)8/h3-6,9-10,14-15H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine?
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine has a molecular weight of 318.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine is sourced from PubChem (CID 5380391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).