tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

C16H21FN2O2 — CID 146293160

IUPACtert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCN1c2ccccc2[C@]2(F)CCN(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C16H21FN2O2/c1-15(2,3)21-14(20)19-10-9-16(17)11-7-5-6-8-12(11)18(4)13(16)19/h5-8,13H,9-10H2,1-4H3/t13-,16+/m0/s1
InChIKeyDYROMGCUQGRMLK-XJKSGUPXSA-N
MW292.35 g/mol
LogP3.27
Rot. Bonds

About tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 146293160) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
PubChem CID146293160
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCN1c2ccccc2[C@]2(F)CCN(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C16H21FN2O2/c1-15(2,3)21-14(20)19-10-9-16(17)11-7-5-6-8-12(11)18(4)13(16)19/h5-8,13H,9-10H2,1-4H3/t13-,16+/m0/s1
InChIKeyDYROMGCUQGRMLK-XJKSGUPXSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (CID 146293160) is tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is CN1c2ccccc2[C@]2(F)CCN(C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is DYROMGCUQGRMLK-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-15(2,3)21-14(20)19-10-9-16(17)11-7-5-6-8-12(11)18(4)13(16)19/h5-8,13H,9-10H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 146293160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).