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

C18H20N2O3 — CID 129465725

IUPAC(2S,3aS,7aR)-1-(1H-indole-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)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H20N2O3/c21-17(13-5-6-14-11(9-13)7-8-19-14)20-15-4-2-1-3-12(15)10-16(20)18(22)23/h5-9,12,15-16,19H,1-4,10H2,(H,22,23)/t12-,15+,16-/m0/s1
InChIKeyFFMXZVCLWSTTRB-MAZHCROVSA-N
MW312.37 g/mol
LogP3.03
Rot. Bonds2

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

(2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 129465725) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID129465725
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S,3aS,7aR)-1-(1H-indole-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)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H20N2O3/c21-17(13-5-6-14-11(9-13)7-8-19-14)20-15-4-2-1-3-12(15)10-16(20)18(22)23/h5-9,12,15-16,19H,1-4,10H2,(H,22,23)/t12-,15+,16-/m0/s1
InChIKeyFFMXZVCLWSTTRB-MAZHCROVSA-N
XLogP3.03
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1H-indol-5-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513106
1-(2H-benzotriazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135739
1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 84584768
(2S,3aS,7aR)-1-(1H-indole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147690
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
(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
(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149884
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
(2S,3aR,7aS)-1-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 129465725) is (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(1H-indole-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)c1ccc2[nH]ccc2c1.
What is the InChIKey of (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FFMXZVCLWSTTRB-MAZHCROVSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17(13-5-6-14-11(9-13)7-8-19-14)20-15-4-2-1-3-12(15)10-16(20)18(22)23/h5-9,12,15-16,19H,1-4,10H2,(H,22,23)/t12-,15+,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(1H-indole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 129465725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).