(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H23NO4 — CID 124687064

IUPAC(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H23NO4/c1-23-11-12-6-8-13(9-7-12)17(20)19-15-5-3-2-4-14(15)10-16(19)18(21)22/h6-9,14-16H,2-5,10-11H2,1H3,(H,21,22)/t14-,15+,16+/m1/s1
InChIKeyKJKJUVKPMUNVRK-PMPSAXMXSA-N
MW317.39 g/mol
LogP2.69
Rot. Bonds4

About (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124687064) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124687064
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H23NO4/c1-23-11-12-6-8-13(9-7-12)17(20)19-15-5-3-2-4-14(15)10-16(19)18(21)22/h6-9,14-16H,2-5,10-11H2,1H3,(H,21,22)/t14-,15+,16+/m1/s1
InChIKeyKJKJUVKPMUNVRK-PMPSAXMXSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
(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-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613
1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169078
(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124683824
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
1-(2H-benzotriazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135739
1-(3,4,5-triethoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771730
(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-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685181

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124687064) is (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COCc1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KJKJUVKPMUNVRK-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-11-12-6-8-13(9-7-12)17(20)19-15-5-3-2-4-14(15)10-16(19)18(21)22/h6-9,14-16H,2-5,10-11H2,1H3,(H,21,22)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124687064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).