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

C20H17N3O5 — CID 140996315

IUPAC2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid
SMILESCc1ccc(C(=O)c2ccc(C(C(=O)O)c3ccc([N+](=O)[O-])cn3)n2C)cc1
InChIInChI=1S/C20H17N3O5/c1-12-3-5-13(6-4-12)19(24)17-10-9-16(22(17)2)18(20(25)26)15-8-7-14(11-21-15)23(27)28/h3-11,18H,1-2H3,(H,25,26)
InChIKeyYGZWFLFYGGOHNC-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.08
Rot. Bonds6

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

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid (PubChem CID 140996315) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid
PubChem CID140996315
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid
SMILESCc1ccc(C(=O)c2ccc(C(C(=O)O)c3ccc([N+](=O)[O-])cn3)n2C)cc1
InChIInChI=1S/C20H17N3O5/c1-12-3-5-13(6-4-12)19(24)17-10-9-16(22(17)2)18(20(25)26)15-8-7-14(11-21-15)23(27)28/h3-11,18H,1-2H3,(H,25,26)
InChIKeyYGZWFLFYGGOHNC-UHFFFAOYSA-N
XLogP3.08
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.08
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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Related Compounds

Propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate
CID 58248474
3-(3-Fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one
CID 58248486
2-(5-Benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid
CID 140996320
Indolizine-6-carboxylic acid, 3-acetyl-2-(4-nitrophenyl)-
CID 3438432
4-(3-Nitropyridin-2-yl)benzoic acid
CID 18526115
(2-Methyl-6-nitroindolizin-3-yl)-phenylmethanone
CID 13862247
2-Phenyl-3-acetyl-6-nitroindolizine
CID 129771837
4-[3-(2,5-Dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid
CID 20887921
1,3-Bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid
CID 46502776
[1-Ethyl-4-(4-hydroxybutyl)pyrrol-2-yl]-(4-nitrophenyl)methanone
CID 10495611
4-[1-Ethyl-5-(4-nitrobenzoyl)pyrrol-3-yl]butanoic acid
CID 10592516
Ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate
CID 10937765

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid?
The IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid (CID 140996315) is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid.
What is the SMILES notation for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid?
The canonical SMILES for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid is Cc1ccc(C(=O)c2ccc(C(C(=O)O)c3ccc([N+](=O)[O-])cn3)n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid?
The InChIKey is YGZWFLFYGGOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-12-3-5-13(6-4-12)19(24)17-10-9-16(22(17)2)18(20(25)26)15-8-7-14(11-21-15)23(27)28/h3-11,18H,1-2H3,(H,25,26).
What are the key properties of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid?
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-2-(5-nitro-2-pyridinyl)acetic acid has a molecular weight of 379.37 g/mol, XLogP of 3.08, 6 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]-2-(5-nitro-2-pyridinyl)acetic acid is sourced from PubChem (CID 140996315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).