1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H25NO5 — CID 119169345

IUPAC1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCCOc1ccc(C(=O)N2C(C(=O)O)CC3CCCCC32)cc1
InChIInChI=1S/C19H25NO5/c1-24-10-11-25-15-8-6-13(7-9-15)18(21)20-16-5-3-2-4-14(16)12-17(20)19(22)23/h6-9,14,16-17H,2-5,10-12H2,1H3,(H,22,23)
InChIKeyMSYJQQLFSQDKPI-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169345) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169345
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCCOc1ccc(C(=O)N2C(C(=O)O)CC3CCCCC32)cc1
InChIInChI=1S/C19H25NO5/c1-24-10-11-25-15-8-6-13(7-9-15)18(21)20-16-5-3-2-4-14(16)12-17(20)19(22)23/h6-9,14,16-17H,2-5,10-12H2,1H3,(H,22,23)
InChIKeyMSYJQQLFSQDKPI-UHFFFAOYSA-N
XLogP2.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-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

Related Compounds

(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169078
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150428
(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124683824
(2S,3aR,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685181
(2S,3aS,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685183
(2S,3aR,7aS)-1-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613
1-(3,4,5-triethoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771730
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169345) is 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COCCOc1ccc(C(=O)N2C(C(=O)O)CC3CCCCC32)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is MSYJQQLFSQDKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-24-10-11-25-15-8-6-13(7-9-15)18(21)20-16-5-3-2-4-14(16)12-17(20)19(22)23/h6-9,14,16-17H,2-5,10-12H2,1H3,(H,22,23).
What are the key properties of 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).