(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol

C21H24FNO2 — CID 45139595

IUPAC(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21
InChIInChI=1S/C21H24FNO2/c22-16-7-5-6-15(12-16)20(19(25)13-24)23-14-21(10-3-4-11-21)17-8-1-2-9-18(17)23/h1-2,5-9,12,19-20,24-25H,3-4,10-11,13-14H2/t19-,20+/m1/s1
InChIKeyZRBYPYGLQUWARV-UXHICEINSA-N
MW341.43 g/mol
LogP3.55
Rot. Bonds4

About (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol

(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol (PubChem CID 45139595) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol
PubChem CID45139595
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21
InChIInChI=1S/C21H24FNO2/c22-16-7-5-6-15(12-16)20(19(25)13-24)23-14-21(10-3-4-11-21)17-8-1-2-9-18(17)23/h1-2,5-9,12,19-20,24-25H,3-4,10-11,13-14H2/t19-,20+/m1/s1
InChIKeyZRBYPYGLQUWARV-UXHICEINSA-N
XLogP3.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol?
The IUPAC name of (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol (CID 45139595) is (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol?
The canonical SMILES for (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol is OC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21.
What is the InChIKey of (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol?
The InChIKey is ZRBYPYGLQUWARV-UXHICEINSA-N. The full InChI is InChI=1S/C21H24FNO2/c22-16-7-5-6-15(12-16)20(19(25)13-24)23-14-21(10-3-4-11-21)17-8-1-2-9-18(17)23/h1-2,5-9,12,19-20,24-25H,3-4,10-11,13-14H2/t19-,20+/m1/s1.
What are the key properties of (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol?
(2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol has a molecular weight of 341.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-fluorophenyl)-3-spiro[2H-indole-3,1'-cyclopentane]-1-ylpropane-1,2-diol is sourced from PubChem (CID 45139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).