2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole

C39H36N6O6 — CID 160869104

IUPAC2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole
SMILESC#Cc1cc([N+](=O)[O-])c2c(CC(N)C(=O)O)cn(C)c2c1.C#Cc1ccc2c(CC(N)C(=O)O)cn(C)c2c1.C#Cc1ccc2ccn(C)c2c1
InChIInChI=1S/C14H13N3O4.C14H14N2O2.C11H9N/c1-3-8-4-11-13(12(5-8)17(20)21)9(7-16(11)2)6-10(15)14(18)19;1-3-9-4-5-11-10(7-12(15)14(17)18)8-16(2)13(11)6-9;1-3-9-4-5-10-6-7-12(2)11(10)8-9/h1,4-5,7,10H,6,15H2,2H3,(H,18,19);1,4-6,8,12H,7,15H2,2H3,(H,17,18);1,4-8H,2H3
InChIKeySLNHLUPJAIBYHI-UHFFFAOYSA-N
MW684.75 g/mol
LogP4.30
Rot. Bonds7

About 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole

2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole (PubChem CID 160869104) has the molecular formula C39H36N6O6 and a molecular weight of 684.75 g/mol. Its IUPAC name is 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole.

Molecular Properties

Compound Name2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole
PubChem CID160869104
Molecular FormulaC39H36N6O6
Molecular Weight684.75 g/mol
Exact Mass684.27
IUPAC Name2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole
SMILESC#Cc1cc([N+](=O)[O-])c2c(CC(N)C(=O)O)cn(C)c2c1.C#Cc1ccc2c(CC(N)C(=O)O)cn(C)c2c1.C#Cc1ccc2ccn(C)c2c1
InChIInChI=1S/C14H13N3O4.C14H14N2O2.C11H9N/c1-3-8-4-11-13(12(5-8)17(20)21)9(7-16(11)2)6-10(15)14(18)19;1-3-9-4-5-11-10(7-12(15)14(17)18)8-16(2)13(11)6-9;1-3-9-4-5-10-6-7-12(2)11(10)8-9/h1,4-5,7,10H,6,15H2,2H3,(H,18,19);1,4-6,8,12H,7,15H2,2H3,(H,17,18);1,4-8H,2H3
InChIKeySLNHLUPJAIBYHI-UHFFFAOYSA-N
XLogP4.30
TPSA184.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.75
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(6-ethenyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethenyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethenyl-1-methylindole
CID 158729543
2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 122473844
2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane
CID 145142475
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
CID 122473849
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 122499531
2-amino-3-(1-methyl-6-pyridin-4-ylindol-3-yl)propanoic acid
CID 134259607
bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid
CID 157449726
2-amino-3-(1-methyl-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane
CID 142339045
2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
CID 141330960
3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 126583875

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole?
The IUPAC name of 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole (CID 160869104) is 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole.
What is the SMILES notation for 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole?
The canonical SMILES for 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole is C#Cc1cc([N+](=O)[O-])c2c(CC(N)C(=O)O)cn(C)c2c1.C#Cc1ccc2c(CC(N)C(=O)O)cn(C)c2c1.C#Cc1ccc2ccn(C)c2c1.
What is the InChIKey of 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole?
The InChIKey is SLNHLUPJAIBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4.C14H14N2O2.C11H9N/c1-3-8-4-11-13(12(5-8)17(20)21)9(7-16(11)2)6-10(15)14(18)19;1-3-9-4-5-11-10(7-12(15)14(17)18)8-16(2)13(11)6-9;1-3-9-4-5-10-6-7-12(2)11(10)8-9/h1,4-5,7,10H,6,15H2,2H3,(H,18,19);1,4-6,8,12H,7,15H2,2H3,(H,17,18);1,4-8H,2H3.
What are the key properties of 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole?
2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole has a molecular weight of 684.75 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-ethynyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethynyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethynyl-1-methylindole is sourced from PubChem (CID 160869104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).