1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one

C18H24FNO2 — CID 138047394

IUPAC1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H24FNO2/c19-16-7-3-1-5-13(16)9-10-18(22)20-15(12-21)11-14-6-2-4-8-17(14)20/h1,3,5,7,14-15,17,21H,2,4,6,8-12H2/t14-,15-,17-/m0/s1
InChIKeyQWRFFMFWMDGFQD-ZOBUZTSGSA-N
MW305.39 g/mol
LogP2.91
Rot. Bonds4

About 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one

1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 138047394) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID138047394
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H24FNO2/c19-16-7-3-1-5-13(16)9-10-18(22)20-15(12-21)11-14-6-2-4-8-17(14)20/h1,3,5,7,14-15,17,21H,2,4,6,8-12H2/t14-,15-,17-/m0/s1
InChIKeyQWRFFMFWMDGFQD-ZOBUZTSGSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one (CID 138047394) is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one is O=C(CCc1ccccc1F)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is QWRFFMFWMDGFQD-ZOBUZTSGSA-N. The full InChI is InChI=1S/C18H24FNO2/c19-16-7-3-1-5-13(16)9-10-18(22)20-15(12-21)11-14-6-2-4-8-17(14)20/h1,3,5,7,14-15,17,21H,2,4,6,8-12H2/t14-,15-,17-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one?
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 305.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 138047394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).