1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H30N2O8 — CID 138401641

IUPAC1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(Cn1cccc1C(=O)Cc1ccccc1)N(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H22N2O.C6H8O7/c1-14(18(2)3)13-19-11-7-10-16(19)17(20)12-15-8-5-4-6-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,14H,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYKLBBZCEZQDEP-UHFFFAOYSA-N
MW462.50 g/mol
LogP1.62
Rot. Bonds11

About 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 138401641) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID138401641
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(Cn1cccc1C(=O)Cc1ccccc1)N(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H22N2O.C6H8O7/c1-14(18(2)3)13-19-11-7-10-16(19)17(20)12-15-8-5-4-6-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,14H,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYKLBBZCEZQDEP-UHFFFAOYSA-N
XLogP1.62
TPSA157.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone
CID 23487
2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
CID 91125922
2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium
CID 146567455
3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 138396941
copper;hydroxy-oxo-phenylphosphanium;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174902906
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium
CID 57354248
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 3064935
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174408593
N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 117066920
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 138401641) is 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(Cn1cccc1C(=O)Cc1ccccc1)N(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FYKLBBZCEZQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O.C6H8O7/c1-14(18(2)3)13-19-11-7-10-16(19)17(20)12-15-8-5-4-6-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,14H,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 138401641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).