2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane

C19H22N4O4 — CID 145142475

IUPAC2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane
SMILESCC.Cn1cc(CC(N)C(=O)O)c2c([N+](=O)[O-])cc(-c3ccncc3)cc21
InChIInChI=1S/C17H16N4O4.C2H6/c1-20-9-12(6-13(18)17(22)23)16-14(20)7-11(8-15(16)21(24)25)10-2-4-19-5-3-10;1-2/h2-5,7-9,13H,6,18H2,1H3,(H,22,23);1-2H3
InChIKeyKAVLNUJWJUAPHX-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.13
Rot. Bonds5

About 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane

2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane (PubChem CID 145142475) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane
PubChem CID145142475
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane
SMILESCC.Cn1cc(CC(N)C(=O)O)c2c([N+](=O)[O-])cc(-c3ccncc3)cc21
InChIInChI=1S/C17H16N4O4.C2H6/c1-20-9-12(6-13(18)17(22)23)16-14(20)7-11(8-15(16)21(24)25)10-2-4-19-5-3-10;1-2/h2-5,7-9,13H,6,18H2,1H3,(H,22,23);1-2H3
InChIKeyKAVLNUJWJUAPHX-UHFFFAOYSA-N
XLogP3.13
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane (CID 145142475) is 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane is CC.Cn1cc(CC(N)C(=O)O)c2c([N+](=O)[O-])cc(-c3ccncc3)cc21.
What is the InChIKey of 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane?
The InChIKey is KAVLNUJWJUAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4.C2H6/c1-20-9-12(6-13(18)17(22)23)16-14(20)7-11(8-15(16)21(24)25)10-2-4-19-5-3-10;1-2/h2-5,7-9,13H,6,18H2,1H3,(H,22,23);1-2H3.
What are the key properties of 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane?
2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane has a molecular weight of 370.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane is sourced from PubChem (CID 145142475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).