[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone

C17H22FNO3 — CID 119064238

IUPAC[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1ccc(F)cc1C)CC2
InChIInChI=1S/C17H22FNO3/c1-11-9-12(18)3-4-14(11)16(21)19-8-7-17(22-2)6-5-13(20)10-15(17)19/h3-4,9,13,15,20H,5-8,10H2,1-2H3/t13-,15+,17-/m1/s1
InChIKeyDVTHUUHMPCZUAU-UKPHBRMFSA-N
MW307.37 g/mol
LogP2.28
Rot. Bonds2

About [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone

[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone (PubChem CID 119064238) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone
PubChem CID119064238
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1ccc(F)cc1C)CC2
InChIInChI=1S/C17H22FNO3/c1-11-9-12(18)3-4-14(11)16(21)19-8-7-17(22-2)6-5-13(20)10-15(17)19/h3-4,9,13,15,20H,5-8,10H2,1-2H3/t13-,15+,17-/m1/s1
InChIKeyDVTHUUHMPCZUAU-UKPHBRMFSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 118790408
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
CID 118767909
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 118789393
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one
CID 118794406
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-quinolin-8-ylmethanone
CID 118795912
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 118778143
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 118794359
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 118792773
[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 156608067
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 118766568
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 118786394
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 118776041

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone?
The IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone (CID 119064238) is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1ccc(F)cc1C)CC2.
What is the InChIKey of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone?
The InChIKey is DVTHUUHMPCZUAU-UKPHBRMFSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-9-12(18)3-4-14(11)16(21)19-8-7-17(22-2)6-5-13(20)10-15(17)19/h3-4,9,13,15,20H,5-8,10H2,1-2H3/t13-,15+,17-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone?
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone has a molecular weight of 307.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 119064238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).