(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H27N3O4 — CID 125149638

IUPAC(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)N1CCN(C(=O)CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C17H27N3O4/c1-12(21)18-6-8-19(9-7-18)16(22)11-20-14-5-3-2-4-13(14)10-15(20)17(23)24/h13-15H,2-11H2,1H3,(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyZVURFRRYQCVKQH-KKUMJFAQSA-N
MW337.42 g/mol
LogP0.39
Rot. Bonds3

About (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125149638) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125149638
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)N1CCN(C(=O)CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C17H27N3O4/c1-12(21)18-6-8-19(9-7-18)16(22)11-20-14-5-3-2-4-13(14)10-15(20)17(23)24/h13-15H,2-11H2,1H3,(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyZVURFRRYQCVKQH-KKUMJFAQSA-N
XLogP0.39
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125119012
1-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470917
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469297
1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79172670
(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118272
1-[2-(2-methylpropylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471531
(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833553
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125149638) is (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)N1CCN(C(=O)CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CC1.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZVURFRRYQCVKQH-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-12(21)18-6-8-19(9-7-18)16(22)11-20-14-5-3-2-4-13(14)10-15(20)17(23)24/h13-15H,2-11H2,1H3,(H,23,24)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125149638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).