(2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H21NO4 — CID 125147536

IUPAC(2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H21NO4/c20-17(13-5-6-16-12(9-13)7-8-23-16)19-14-4-2-1-3-11(14)10-15(19)18(21)22/h5-6,9,11,14-15H,1-4,7-8,10H2,(H,21,22)/t11-,14+,15-/m0/s1
InChIKeyANDOUYQGWXFIGD-GLQYFDAESA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds2

About (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125147536) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125147536
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H21NO4/c20-17(13-5-6-16-12(9-13)7-8-23-16)19-14-4-2-1-3-11(14)10-15(19)18(21)22/h5-6,9,11,14-15H,1-4,7-8,10H2,(H,21,22)/t11-,14+,15-/m0/s1
InChIKeyANDOUYQGWXFIGD-GLQYFDAESA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
(2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129465725
1-(2H-benzotriazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135739
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
(2S,3aR,7aR)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125138115
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
(2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130237
2,3-dihydro-1-benzofuran-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421056
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56862805

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125147536) is (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ANDOUYQGWXFIGD-GLQYFDAESA-N. The full InChI is InChI=1S/C18H21NO4/c20-17(13-5-6-16-12(9-13)7-8-23-16)19-14-4-2-1-3-11(14)10-15(19)18(21)22/h5-6,9,11,14-15H,1-4,7-8,10H2,(H,21,22)/t11-,14+,15-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125147536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).