(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate

C20H20N2O4 — CID 173093235

IUPAC(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate
SMILESC[C@@]1(C(=O)O)CC2c3ccccc3NC2[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H20N2O4/c1-20(18(23)24)11-15-14-9-5-6-10-16(14)21-17(15)22(20,19(25)26)12-13-7-3-2-4-8-13/h2-10,15,17,21H,11-12H2,1H3,(H-,23,24,25,26)/t15?,17?,20-,22?/m0/s1
InChIKeyFTQPGIFBLHVGAX-MWWOZIPHSA-N
MW352.39 g/mol
LogP2.13
Rot. Bonds3

About (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate

(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate (PubChem CID 173093235) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate.

Molecular Properties

Compound Name(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate
PubChem CID173093235
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate
SMILESC[C@@]1(C(=O)O)CC2c3ccccc3NC2[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H20N2O4/c1-20(18(23)24)11-15-14-9-5-6-10-16(14)21-17(15)22(20,19(25)26)12-13-7-3-2-4-8-13/h2-10,15,17,21H,11-12H2,1H3,(H-,23,24,25,26)/t15?,17?,20-,22?/m0/s1
InChIKeyFTQPGIFBLHVGAX-MWWOZIPHSA-N
XLogP2.13
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate
CID 172999024
(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid
CID 2752416
(2S,3aS,8bR)-4-ethyl-2-methyl-1,3,3a,8b-tetrahydropyrrolo[2,3-b]indol-4-ium-2,4-dicarboxylic acid
CID 66991867
1-benzyl-2-ethyl-5-hydroxypiperidin-1-ium-1,2-dicarboxylate
CID 163202979
3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid
CID 67685683
(1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene
CID 11781265
(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid
CID 87227474
(2S,5R)-1-tert-butyl-2-carboxy-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidin-1-ium-1-carboxylate
CID 173004603
1-(2,2-dimethylcyclopropyl)-3-phenylpropan-1-one
CID 107003801
methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
CID 118562850
1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
CID 117484269
(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 95566944

Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate?
The IUPAC name of (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate (CID 173093235) is (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate.
What is the SMILES notation for (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate?
The canonical SMILES for (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate is C[C@@]1(C(=O)O)CC2c3ccccc3NC2[N+]1(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate?
The InChIKey is FTQPGIFBLHVGAX-MWWOZIPHSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(18(23)24)11-15-14-9-5-6-10-16(14)21-17(15)22(20,19(25)26)12-13-7-3-2-4-8-13/h2-10,15,17,21H,11-12H2,1H3,(H-,23,24,25,26)/t15?,17?,20-,22?/m0/s1.
What are the key properties of (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate?
(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate is sourced from PubChem (CID 173093235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).