(5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid

C21H29NO3 — CID 70167528

IUPAC(5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid
SMILESCCCCC(=O)O.CCc1cc(C)c(C(=O)c2ccccc2C)n1C
InChIInChI=1S/C16H19NO.C5H10O2/c1-5-13-10-12(3)15(17(13)4)16(18)14-9-7-6-8-11(14)2;1-2-3-4-5(6)7/h6-10H,5H2,1-4H3;2-4H2,1H3,(H,6,7)
InChIKeyXSFQJLABJRINLF-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.70
Rot. Bonds6

About (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid

(5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid (PubChem CID 70167528) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid.

Molecular Properties

Compound Name(5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid
PubChem CID70167528
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid
SMILESCCCCC(=O)O.CCc1cc(C)c(C(=O)c2ccccc2C)n1C
InChIInChI=1S/C16H19NO.C5H10O2/c1-5-13-10-12(3)15(17(13)4)16(18)14-9-7-6-8-11(14)2;1-2-3-4-5(6)7/h6-10H,5H2,1-4H3;2-4H2,1H3,(H,6,7)
InChIKeyXSFQJLABJRINLF-UHFFFAOYSA-N
XLogP4.70
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[1,4-dimethyl-5-(2-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70101609
cobalt;octanoic acid;1,2-xylene
CID 175075701
2,2-difluoro-1-(2-methylphenyl)ethanimine;pentanoic acid
CID 156722218
1-(2-methylphenyl)hexane-1,2-dione
CID 123909332
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
methyl-(2-methylphenyl)carbamic acid;pentanoic acid
CID 175069185
1-(2-methylphenyl)undecan-1-one
CID 63409592
2-(5-ethyl-1,3-dimethylpyrrol-2-yl)acetic acid
CID 84658016
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-hex-1-en-2-yl-2-methylbenzene
CID 10535245
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid?
The IUPAC name of (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid (CID 70167528) is (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid.
What is the SMILES notation for (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid?
The canonical SMILES for (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid is CCCCC(=O)O.CCc1cc(C)c(C(=O)c2ccccc2C)n1C.
What is the InChIKey of (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid?
The InChIKey is XSFQJLABJRINLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C5H10O2/c1-5-13-10-12(3)15(17(13)4)16(18)14-9-7-6-8-11(14)2;1-2-3-4-5(6)7/h6-10H,5H2,1-4H3;2-4H2,1H3,(H,6,7).
What are the key properties of (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid?
(5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid has a molecular weight of 343.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3-dimethylpyrrol-2-yl)-(2-methylphenyl)methanone;pentanoic acid is sourced from PubChem (CID 70167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).