(2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid

C15H19N2O4+ — CID 66991867

IUPAC(2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid
SMILESCC[N+]1(C(=O)O)c2ccccc2[C@H]2C[C@@](C)(C(=O)O)N[C@H]21
InChIInChI=1S/C15H18N2O4/c1-3-17(14(20)21)11-7-5-4-6-9(11)10-8-15(2,13(18)19)16-12(10)17/h4-7,10,12,16H,3,8H2,1-2H3,(H-,18,19,20,21)/p+1/t10-,12+,15+,17?/m1/s1
InChIKeySMTRUMRAEOEVCV-OJQZLFGFSA-O
MW291.33 g/mol
LogP1.95
Rot. Bonds2

About (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid

(2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid (PubChem CID 66991867) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid
PubChem CID66991867
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC Name(2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid
SMILESCC[N+]1(C(=O)O)c2ccccc2[C@H]2C[C@@](C)(C(=O)O)N[C@H]21
InChIInChI=1S/C15H18N2O4/c1-3-17(14(20)21)11-7-5-4-6-9(11)10-8-15(2,13(18)19)16-12(10)17/h4-7,10,12,16H,3,8H2,1-2H3,(H-,18,19,20,21)/p+1/t10-,12+,15+,17?/m1/s1
InChIKeySMTRUMRAEOEVCV-OJQZLFGFSA-O
XLogP1.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid?
The IUPAC name of (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid (CID 66991867) is (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid?
The canonical SMILES for (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid is CC[N+]1(C(=O)O)c2ccccc2[C@H]2C[C@@](C)(C(=O)O)N[C@H]21.
What is the InChIKey of (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid?
The InChIKey is SMTRUMRAEOEVCV-OJQZLFGFSA-O. The full InChI is InChI=1S/C15H18N2O4/c1-3-17(14(20)21)11-7-5-4-6-9(11)10-8-15(2,13(18)19)16-12(10)17/h4-7,10,12,16H,3,8H2,1-2H3,(H-,18,19,20,21)/p+1/t10-,12+,15+,17?/m1/s1.
What are the key properties of (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid?
(2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid is sourced from PubChem (CID 66991867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).