2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid

C19H26N4O3 — CID 42651309

IUPAC2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
SMILESCc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N(C)C)CC3)c2c1
InChIInChI=1S/C19H26N4O3/c1-13-4-5-16-14(10-13)15(11-20-16)18(19(25)26)23-8-6-22(7-9-23)12-17(24)21(2)3/h4-5,10-11,18,20H,6-9,12H2,1-3H3,(H,25,26)
InChIKeyGKFADHBWLXZCLM-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.31
Rot. Bonds5

About 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid (PubChem CID 42651309) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
PubChem CID42651309
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
SMILESCc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N(C)C)CC3)c2c1
InChIInChI=1S/C19H26N4O3/c1-13-4-5-16-14(10-13)15(11-20-16)18(19(25)26)23-8-6-22(7-9-23)12-17(24)21(2)3/h4-5,10-11,18,20H,6-9,12H2,1-3H3,(H,25,26)
InChIKeyGKFADHBWLXZCLM-UHFFFAOYSA-N
XLogP1.31
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29136216
(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
CID 29140537
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42652496
2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42654706
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29139197
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid (CID 42651309) is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid is Cc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N(C)C)CC3)c2c1.
What is the InChIKey of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid?
The InChIKey is GKFADHBWLXZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13-4-5-16-14(10-13)15(11-20-16)18(19(25)26)23-8-6-22(7-9-23)12-17(24)21(2)3/h4-5,10-11,18,20H,6-9,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid?
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 358.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42651309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).