methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate

C14H15FN2O3 — CID 101146826

IUPACmethyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC2(F)c3ccccc3NC2N1C(C)=O
InChIInChI=1S/C14H15FN2O3/c1-8(18)17-11(12(19)20-2)7-14(15)9-5-3-4-6-10(9)16-13(14)17/h3-6,11,13,16H,7H2,1-2H3/t11-,13?,14?/m0/s1
InChIKeyGQOKNYKIYLMQLB-XGNXJENSSA-N
MW278.28 g/mol
LogP1.40
Rot. Bonds1

About methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate

methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate (PubChem CID 101146826) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
PubChem CID101146826
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Namemethyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC2(F)c3ccccc3NC2N1C(C)=O
InChIInChI=1S/C14H15FN2O3/c1-8(18)17-11(12(19)20-2)7-14(15)9-5-3-4-6-10(9)16-13(14)17/h3-6,11,13,16H,7H2,1-2H3/t11-,13?,14?/m0/s1
InChIKeyGQOKNYKIYLMQLB-XGNXJENSSA-N
XLogP1.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate with MolForge

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Related Compounds

1-O'-tert-butyl 2-O'-methyl (2'S,3R,5'R)-2-oxo-5'-(phenylmethoxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101403103
methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698
methyl (2'R,3R,5'R)-2-oxo-5'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 162648038
methyl 4,4-diphenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate
CID 132594646
methyl 4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate
CID 162970765
3-O,4-O-ditert-butyl 2-O-methyl (2S,3aS,8bR)-8b-[(2S,3aS,8bR)-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102390795
methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 141497092
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
CID 42506772
methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate
CID 11706453
methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 177097880
methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate
CID 25138472
methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
CID 11541225

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate?
The IUPAC name of methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate (CID 101146826) is methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate?
The canonical SMILES for methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate is COC(=O)[C@@H]1CC2(F)c3ccccc3NC2N1C(C)=O.
What is the InChIKey of methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate?
The InChIKey is GQOKNYKIYLMQLB-XGNXJENSSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-8(18)17-11(12(19)20-2)7-14(15)9-5-3-4-6-10(9)16-13(14)17/h3-6,11,13,16H,7H2,1-2H3/t11-,13?,14?/m0/s1.
What are the key properties of methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate?
methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate is sourced from PubChem (CID 101146826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).