(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine

C16H20N2O4 — CID 175846616

IUPAC(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine
SMILESO=C(O)/C=C/C(=O)O.[2H]C(CN(C)C)c1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C4H4O4/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12;5-3(6)1-2-4(7)8/h3-6,9,13H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i7D;
InChIKeyOHMVTPSXVQQKPA-NULCCJATSA-N
MW305.35 g/mol
LogP1.98
Rot. Bonds5

About (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine (PubChem CID 175846616) has the molecular formula C16H20N2O4 and a molecular weight of 305.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine
PubChem CID175846616
Molecular FormulaC16H20N2O4
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine
SMILESO=C(O)/C=C/C(=O)O.[2H]C(CN(C)C)c1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C4H4O4/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12;5-3(6)1-2-4(7)8/h3-6,9,13H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i7D;
InChIKeyOHMVTPSXVQQKPA-NULCCJATSA-N
XLogP1.98
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237209
(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
CID 172871952
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]acetic acid
CID 24707532
N'-(1H-indol-3-ylmethyl)-N'-methyloxamide
CID 115191974
2-[1H-indol-3-ylmethyl(methyl)amino]acetamide
CID 115259992
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
6-N-[2-(dimethylamino)ethyl]-2-N-[2-(1H-indol-3-yl)ethyl]pyridine-2,6-dicarboxamide
CID 109096308
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
2-(1H-indol-3-yl)-N,N-dimethylethanamine;2,2,4,4-tetramethylcyclobutane-1,3-diol
CID 175320113

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine (CID 175846616) is (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine is O=C(O)/C=C/C(=O)O.[2H]C(CN(C)C)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine?
The InChIKey is OHMVTPSXVQQKPA-NULCCJATSA-N. The full InChI is InChI=1S/C12H16N2.C4H4O4/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12;5-3(6)1-2-4(7)8/h3-6,9,13H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i7D;.
What are the key properties of (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine has a molecular weight of 305.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 175846616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).