(3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid

C18H20N2O4 — CID 51721279

IUPAC(3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12
InChIInChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyZYTILVPFRSHVDL-ZDUSSCGKSA-N
MW328.37 g/mol
LogP2.17
Rot. Bonds4

About (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 51721279) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID51721279
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12
InChIInChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyZYTILVPFRSHVDL-ZDUSSCGKSA-N
XLogP2.17
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid (CID 51721279) is (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid is CC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12.
What is the InChIKey of (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZYTILVPFRSHVDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51721279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).