(2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole

C13H14FN3 — CID 67140877

IUPAC(2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole
SMILESC[C@H]1Cc2cc(F)ccc2N1Cc1ncc[nH]1
InChIInChI=1S/C13H14FN3/c1-9-6-10-7-11(14)2-3-12(10)17(9)8-13-15-4-5-16-13/h2-5,7,9H,6,8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDPSGXLWPVUHIRB-VIFPVBQESA-N
MW231.27 g/mol
LogP2.50
Rot. Bonds2

About (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole

(2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole (PubChem CID 67140877) has the molecular formula C13H14FN3 and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name(2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole
PubChem CID67140877
Molecular FormulaC13H14FN3
Molecular Weight231.27 g/mol
Exact Mass231.12
IUPAC Name(2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole
SMILESC[C@H]1Cc2cc(F)ccc2N1Cc1ncc[nH]1
InChIInChI=1S/C13H14FN3/c1-9-6-10-7-11(14)2-3-12(10)17(9)8-13-15-4-5-16-13/h2-5,7,9H,6,8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDPSGXLWPVUHIRB-VIFPVBQESA-N
XLogP2.50
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole?
The IUPAC name of (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole (CID 67140877) is (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole.
What is the SMILES notation for (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole?
The canonical SMILES for (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole is C[C@H]1Cc2cc(F)ccc2N1Cc1ncc[nH]1.
What is the InChIKey of (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole?
The InChIKey is DPSGXLWPVUHIRB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FN3/c1-9-6-10-7-11(14)2-3-12(10)17(9)8-13-15-4-5-16-13/h2-5,7,9H,6,8H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole?
(2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole has a molecular weight of 231.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-fluoro-1-(1H-imidazol-2-ylmethyl)-2-methyl-2,3-dihydroindole is sourced from PubChem (CID 67140877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).