3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

C15H14N2O4 — CID 126583875

IUPAC3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESC#Cc1cc([N+](=O)[O-])c2c(CCC(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C15H14N2O4/c1-4-10-7-12-15(13(8-10)17(20)21)11(5-6-14(18)19)9(2)16(12)3/h1,7-8H,5-6H2,2-3H3,(H,18,19)
InChIKeySUGBLEOIVDELHG-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.39
Rot. Bonds4

About 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 126583875) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
PubChem CID126583875
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESC#Cc1cc([N+](=O)[O-])c2c(CCC(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C15H14N2O4/c1-4-10-7-12-15(13(8-10)17(20)21)11(5-6-14(18)19)9(2)16(12)3/h1,7-8H,5-6H2,2-3H3,(H,18,19)
InChIKeySUGBLEOIVDELHG-UHFFFAOYSA-N
XLogP2.39
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 153346450
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
4-(1,2,4,6-tetramethylindol-3-yl)butanoic acid
CID 82500354
3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid
CID 21339087
3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate
CID 7337924
3-(7-chloro-1,2-dimethyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248917
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
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
3-(1,2-dimethyl-4-morpholin-4-ylindol-3-yl)propanoic acid
CID 134481262
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
3-(5-acetamido-2-methyl-7-nitro-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 67698272

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (CID 126583875) is 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is C#Cc1cc([N+](=O)[O-])c2c(CCC(=O)O)c(C)n(C)c2c1.
What is the InChIKey of 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is SUGBLEOIVDELHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-4-10-7-12-15(13(8-10)17(20)21)11(5-6-14(18)19)9(2)16(12)3/h1,7-8H,5-6H2,2-3H3,(H,18,19).
What are the key properties of 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 126583875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).