2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid

C21H19N3O5 — CID 174443890

IUPAC2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid
SMILESCc1ccc(C(=O)c2ccc(C(Cc3ccc([N+](=O)[O-])cn3)C(=O)O)n2C)cc1
InChIInChI=1S/C21H19N3O5/c1-13-3-5-14(6-4-13)20(25)19-10-9-18(23(19)2)17(21(26)27)11-15-7-8-16(12-22-15)24(28)29/h3-10,12,17H,11H2,1-2H3,(H,26,27)
InChIKeySOGDNQHZYYTBMT-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.28
Rot. Bonds7

About 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid (PubChem CID 174443890) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid
PubChem CID174443890
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid
SMILESCc1ccc(C(=O)c2ccc(C(Cc3ccc([N+](=O)[O-])cn3)C(=O)O)n2C)cc1
InChIInChI=1S/C21H19N3O5/c1-13-3-5-14(6-4-13)20(25)19-10-9-18(23(19)2)17(21(26)27)11-15-7-8-16(12-22-15)24(28)29/h3-10,12,17H,11H2,1-2H3,(H,26,27)
InChIKeySOGDNQHZYYTBMT-UHFFFAOYSA-N
XLogP3.28
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid?
The IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid (CID 174443890) is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid is Cc1ccc(C(=O)c2ccc(C(Cc3ccc([N+](=O)[O-])cn3)C(=O)O)n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid?
The InChIKey is SOGDNQHZYYTBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-3-5-14(6-4-13)20(25)19-10-9-18(23(19)2)17(21(26)27)11-15-7-8-16(12-22-15)24(28)29/h3-10,12,17H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid?
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid has a molecular weight of 393.40 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-3-(5-nitro-2-pyridinyl)propanoic acid is sourced from PubChem (CID 174443890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).