(3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid

C20H33N3O3 — CID 67214803

IUPAC(3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
SMILESCCC1[C@@H](N2CCC(N3C(=O)C[C@H]4CCCC[C@@H]43)CC2)CCN1C(=O)O
InChIInChI=1S/C20H33N3O3/c1-2-16-18(9-12-22(16)20(25)26)21-10-7-15(8-11-21)23-17-6-4-3-5-14(17)13-19(23)24/h14-18H,2-13H2,1H3,(H,25,26)/t14-,16?,17+,18+/m1/s1
InChIKeyOQCWESLETOIJSS-POSNEVNJSA-N
MW363.50 g/mol
LogP2.77
Rot. Bonds3

About (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid

(3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid (PubChem CID 67214803) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
PubChem CID67214803
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name(3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
SMILESCCC1[C@@H](N2CCC(N3C(=O)C[C@H]4CCCC[C@@H]43)CC2)CCN1C(=O)O
InChIInChI=1S/C20H33N3O3/c1-2-16-18(9-12-22(16)20(25)26)21-10-7-15(8-11-21)23-17-6-4-3-5-14(17)13-19(23)24/h14-18H,2-13H2,1H3,(H,25,26)/t14-,16?,17+,18+/m1/s1
InChIKeyOQCWESLETOIJSS-POSNEVNJSA-N
XLogP2.77
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid (CID 67214803) is (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid is CCC1[C@@H](N2CCC(N3C(=O)C[C@H]4CCCC[C@@H]43)CC2)CCN1C(=O)O.
What is the InChIKey of (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
The InChIKey is OQCWESLETOIJSS-POSNEVNJSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-2-16-18(9-12-22(16)20(25)26)21-10-7-15(8-11-21)23-17-6-4-3-5-14(17)13-19(23)24/h14-18H,2-13H2,1H3,(H,25,26)/t14-,16?,17+,18+/m1/s1.
What are the key properties of (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
(3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67214803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).