methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate

C12H14N2O2 — CID 118562850

IUPACmethyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2c3ccccc3N[C@@H]2N1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)10-6-8-7-4-2-3-5-9(7)13-11(8)14-10/h2-5,8,10-11,13-14H,6H2,1H3/t8-,10+,11-/m1/s1
InChIKeyRONQGGDOJAROCD-DVVUODLYSA-N
MW218.26 g/mol
LogP1.06
Rot. Bonds1

About methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate

methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate (PubChem CID 118562850) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
PubChem CID118562850
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2c3ccccc3N[C@@H]2N1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)10-6-8-7-4-2-3-5-9(7)13-11(8)14-10/h2-5,8,10-11,13-14H,6H2,1H3/t8-,10+,11-/m1/s1
InChIKeyRONQGGDOJAROCD-DVVUODLYSA-N
XLogP1.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4R)-4-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67722375
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid
CID 2752416
methyl 5-naphthalen-1-ylpyrazolidine-3-carboxylate
CID 78292345
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl (2S,4R)-4-(2-methoxyphenyl)piperidine-2-carboxylate
CID 96530315
N-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-2-yl)propanamide
CID 20529227
methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
CID 95654605
methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate
CID 113306186
methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate
CID 84684559
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
methyl 2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 85264672

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate (CID 118562850) is methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2c3ccccc3N[C@@H]2N1.
What is the InChIKey of methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate?
The InChIKey is RONQGGDOJAROCD-DVVUODLYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)10-6-8-7-4-2-3-5-9(7)13-11(8)14-10/h2-5,8,10-11,13-14H,6H2,1H3/t8-,10+,11-/m1/s1.
What are the key properties of methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate?
methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate is sourced from PubChem (CID 118562850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).