3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid

C17H15N3O4 — CID 126584270

IUPAC3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c(-c3ccncc3)ccc([N+](=O)[O-])c2c1CCC(=O)O
InChIInChI=1S/C17H15N3O4/c1-10-12(3-5-15(21)22)16-14(20(23)24)4-2-13(17(16)19-10)11-6-8-18-9-7-11/h2,4,6-9,19H,3,5H2,1H3,(H,21,22)
InChIKeyJDRQCAKBACCMLG-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.46
Rot. Bonds5

About 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid

3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid (PubChem CID 126584270) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid
PubChem CID126584270
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c(-c3ccncc3)ccc([N+](=O)[O-])c2c1CCC(=O)O
InChIInChI=1S/C17H15N3O4/c1-10-12(3-5-15(21)22)16-14(20(23)24)4-2-13(17(16)19-10)11-6-8-18-9-7-11/h2,4,6-9,19H,3,5H2,1H3,(H,21,22)
InChIKeyJDRQCAKBACCMLG-UHFFFAOYSA-N
XLogP3.46
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.46
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725804
2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 70119892
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 153346450
methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476
2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid
CID 142339103
3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
CID 126583713
6-(2-methylpropyl)-3-nitro-5-pyridin-4-yl-1H-pyridin-2-one
CID 20523893
4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
CID 66597032
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
CID 98035044

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid (CID 126584270) is 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2c(-c3ccncc3)ccc([N+](=O)[O-])c2c1CCC(=O)O.
What is the InChIKey of 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
The InChIKey is JDRQCAKBACCMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10-12(3-5-15(21)22)16-14(20(23)24)4-2-13(17(16)19-10)11-6-8-18-9-7-11/h2,4,6-9,19H,3,5H2,1H3,(H,21,22).
What are the key properties of 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 126584270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).