2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

C13H11BrFNO2 — CID 11162723

IUPAC2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C=C[C@H]2c3cc(F)cc(Br)c3N[C@@H]12
InChIInChI=1S/C13H11BrFNO2/c14-10-5-7(15)4-9-8-2-1-6(3-11(17)18)12(8)16-13(9)10/h1-2,4-6,8,12,16H,3H2,(H,17,18)/t6-,8+,12+/m1/s1
InChIKeyCDUITDCJCFPGFC-SVERMHFZSA-N
MW312.14 g/mol
LogP3.13
Rot. Bonds2

About 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 11162723) has the molecular formula C13H11BrFNO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID11162723
Molecular FormulaC13H11BrFNO2
Molecular Weight312.14 g/mol
Exact Mass311.00
IUPAC Name2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C=C[C@H]2c3cc(F)cc(Br)c3N[C@@H]12
InChIInChI=1S/C13H11BrFNO2/c14-10-5-7(15)4-9-8-2-1-6(3-11(17)18)12(8)16-13(9)10/h1-2,4-6,8,12,16H,3H2,(H,17,18)/t6-,8+,12+/m1/s1
InChIKeyCDUITDCJCFPGFC-SVERMHFZSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 11162723) is 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is O=C(O)C[C@H]1C=C[C@H]2c3cc(F)cc(Br)c3N[C@@H]12.
What is the InChIKey of 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is CDUITDCJCFPGFC-SVERMHFZSA-N. The full InChI is InChI=1S/C13H11BrFNO2/c14-10-5-7(15)4-9-8-2-1-6(3-11(17)18)12(8)16-13(9)10/h1-2,4-6,8,12,16H,3H2,(H,17,18)/t6-,8+,12+/m1/s1.
What are the key properties of 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 312.14 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,8bS)-5-bromo-7-fluoro-3,3a,4,8b-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 11162723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).