2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid

C14H15N3O4 — CID 122499542

IUPAC2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid
SMILESC#CC1=c2[nH]c(C)c(CC(N)C(=O)O)c2=C([N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O4/c1-3-8-4-5-11(17(20)21)12-9(6-10(15)14(18)19)7(2)16-13(8)12/h1,10,16H,4-6,15H2,2H3,(H,18,19)
InChIKeyLDUDNHDPAJMLIN-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.76
Rot. Bonds4

About 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid

2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid (PubChem CID 122499542) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid
PubChem CID122499542
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid
SMILESC#CC1=c2[nH]c(C)c(CC(N)C(=O)O)c2=C([N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O4/c1-3-8-4-5-11(17(20)21)12-9(6-10(15)14(18)19)7(2)16-13(8)12/h1,10,16H,4-6,15H2,2H3,(H,18,19)
InChIKeyLDUDNHDPAJMLIN-UHFFFAOYSA-N
XLogP-0.76
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
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

2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473702
2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984661
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid
CID 175961766
2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82620288
2-amino-3-(7-amino-2-methyl-1H-indol-3-yl)propanoic acid
CID 122499525
2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
2-amino-3-(4-fluoro-2-methyl-1H-imidazol-5-yl)propanoic acid
CID 130060912

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid (CID 122499542) is 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid is C#CC1=c2[nH]c(C)c(CC(N)C(=O)O)c2=C([N+](=O)[O-])CC1.
What is the InChIKey of 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid?
The InChIKey is LDUDNHDPAJMLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-8-4-5-11(17(20)21)12-9(6-10(15)14(18)19)7(2)16-13(8)12/h1,10,16H,4-6,15H2,2H3,(H,18,19).
What are the key properties of 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid?
2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid has a molecular weight of 289.29 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122499542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).