(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine

C16H19N3O6 — CID 166791736

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine
SMILESCN(C)CCn1ccc2ccc([N+](=O)[O-])cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15N3O2.C4H4O4/c1-13(2)7-8-14-6-5-10-3-4-11(15(16)17)9-12(10)14;5-3(6)1-2-4(7)8/h3-6,9H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYTUHBQLGUEOQK-WLHGVMLRSA-N
MW349.34 g/mol
LogP1.82
Rot. Bonds6

About (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine

(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine (PubChem CID 166791736) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine
PubChem CID166791736
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine
SMILESCN(C)CCn1ccc2ccc([N+](=O)[O-])cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15N3O2.C4H4O4/c1-13(2)7-8-14-6-5-10-3-4-11(15(16)17)9-12(10)14;5-3(6)1-2-4(7)8/h3-6,9H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYTUHBQLGUEOQK-WLHGVMLRSA-N
XLogP1.82
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-nitroindol-1-yl)but-2-enoic acid
CID 76940715
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
1-(3-methylbutyl)-6-nitroindole
CID 116621059
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558
1-(2-butoxyethyl)-6-nitroindole
CID 116621040
1-but-2-ynyl-6-nitroindole
CID 116620986
2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
CID 116621000
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine (CID 166791736) is (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine is CN(C)CCn1ccc2ccc([N+](=O)[O-])cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine?
The InChIKey is QYTUHBQLGUEOQK-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H15N3O2.C4H4O4/c1-13(2)7-8-14-6-5-10-3-4-11(15(16)17)9-12(10)14;5-3(6)1-2-4(7)8/h3-6,9H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine?
(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine has a molecular weight of 349.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine is sourced from PubChem (CID 166791736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).