[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate

C15H16ClFN2O2 — CID 58525414

IUPAC[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN[C@@H]1Cc1c(Cl)[nH]c2cc(F)ccc12
InChIInChI=1S/C15H16ClFN2O2/c1-8(20)21-14-4-5-18-13(14)7-11-10-3-2-9(17)6-12(10)19-15(11)16/h2-3,6,13-14,18-19H,4-5,7H2,1H3/t13-,14+/m1/s1
InChIKeyMKZZXEABURQJFF-KGLIPLIRSA-N
MW310.76 g/mol
LogP2.80
Rot. Bonds3

About [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate

[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 58525414) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate
PubChem CID58525414
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN[C@@H]1Cc1c(Cl)[nH]c2cc(F)ccc12
InChIInChI=1S/C15H16ClFN2O2/c1-8(20)21-14-4-5-18-13(14)7-11-10-3-2-9(17)6-12(10)19-15(11)16/h2-3,6,13-14,18-19H,4-5,7H2,1H3/t13-,14+/m1/s1
InChIKeyMKZZXEABURQJFF-KGLIPLIRSA-N
XLogP2.80
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate (CID 58525414) is [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN[C@@H]1Cc1c(Cl)[nH]c2cc(F)ccc12.
What is the InChIKey of [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is MKZZXEABURQJFF-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-8(20)21-14-4-5-18-13(14)7-11-10-3-2-9(17)6-12(10)19-15(11)16/h2-3,6,13-14,18-19H,4-5,7H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate?
[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 310.76 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58525414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).