amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane

C17H22N2O3 — CID 171511988

IUPACamino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
SMILESCC.Cc1ccc(C(=O)c2ccc(CC(=O)ON)n2C)cc1
InChIInChI=1S/C15H16N2O3.C2H6/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(17(13)2)9-14(18)20-16;1-2/h3-8H,9,16H2,1-2H3;1-2H3
InChIKeyDMDTVBSXKBZQBL-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.55
Rot. Bonds4

About amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane

amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane (PubChem CID 171511988) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane.

Molecular Properties

Compound Nameamino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
PubChem CID171511988
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameamino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
SMILESCC.Cc1ccc(C(=O)c2ccc(CC(=O)ON)n2C)cc1
InChIInChI=1S/C15H16N2O3.C2H6/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(17(13)2)9-14(18)20-16;1-2/h3-8H,9,16H2,1-2H3;1-2H3
InChIKeyDMDTVBSXKBZQBL-UHFFFAOYSA-N
XLogP2.55
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride
CID 67460465
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
CID 70449727
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
CID 70449139
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide
CID 3071123
N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70100389
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803

Frequently Asked Questions

What is the IUPAC name of amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane?
The IUPAC name of amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane (CID 171511988) is amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane.
What is the SMILES notation for amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane?
The canonical SMILES for amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane is CC.Cc1ccc(C(=O)c2ccc(CC(=O)ON)n2C)cc1.
What is the InChIKey of amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane?
The InChIKey is DMDTVBSXKBZQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3.C2H6/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(17(13)2)9-14(18)20-16;1-2/h3-8H,9,16H2,1-2H3;1-2H3.
What are the key properties of amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane?
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane has a molecular weight of 302.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane is sourced from PubChem (CID 171511988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).