2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid

C31H34N2O4 — CID 144620726

IUPAC2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
SMILESCC.CC1Cc2ccccc2N1c1ccccc1C(=O)O.Cc1ccc(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO2.C13H13NO2.C2H6/c1-11-10-12-6-2-4-8-14(12)17(11)15-9-5-3-7-13(15)16(18)19;1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16;1-2/h2-9,11H,10H2,1H3,(H,18,19);3-8H,1-2H3,(H,15,16);1-2H3
InChIKeyUTWMPDXVBNHQJS-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.29
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid

2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid (PubChem CID 144620726) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
PubChem CID144620726
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
SMILESCC.CC1Cc2ccccc2N1c1ccccc1C(=O)O.Cc1ccc(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO2.C13H13NO2.C2H6/c1-11-10-12-6-2-4-8-14(12)17(11)15-9-5-3-7-13(15)16(18)19;1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16;1-2/h2-9,11H,10H2,1H3,(H,18,19);3-8H,1-2H3,(H,15,16);1-2H3
InChIKeyUTWMPDXVBNHQJS-UHFFFAOYSA-N
XLogP7.29
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 81302118
2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194954
2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 104500136
5-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
CID 80631271
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
1-[2-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanol
CID 43510148
1-[4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]-3-phenylurea
CID 112989569
2-methyl-1-(4-phenylphenyl)-2,3-dihydroindole
CID 20685477
2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]benzoic acid
CID 20991558
1-methyl-3-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazole-4-carboxylic acid
CID 42552584
1-[2-hydroxy-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanone
CID 79600921
4-amino-3-(2-methyl-2,3-dihydroindol-1-yl)benzamide
CID 63356081

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid (CID 144620726) is 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid is CC.CC1Cc2ccccc2N1c1ccccc1C(=O)O.Cc1ccc(C)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The InChIKey is UTWMPDXVBNHQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.C13H13NO2.C2H6/c1-11-10-12-6-2-4-8-14(12)17(11)15-9-5-3-7-13(15)16(18)19;1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16;1-2/h2-9,11H,10H2,1H3,(H,18,19);3-8H,1-2H3,(H,15,16);1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid has a molecular weight of 498.62 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid is sourced from PubChem (CID 144620726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).