[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone

C17H21F2NO3 — CID 118767909

IUPAC[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cc(F)ccc3F)[C@H]2C1
InChIInChI=1S/C17H21F2NO3/c1-22-12-5-6-17(23-2)7-8-20(15(17)10-12)16(21)13-9-11(18)3-4-14(13)19/h3-4,9,12,15H,5-8,10H2,1-2H3/t12-,15-,17+/m0/s1
InChIKeyFIWIBOFYJVEKAD-YLQAJVPDSA-N
MW325.36 g/mol
LogP2.76
Rot. Bonds3

About [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone

[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone (PubChem CID 118767909) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
PubChem CID118767909
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cc(F)ccc3F)[C@H]2C1
InChIInChI=1S/C17H21F2NO3/c1-22-12-5-6-17(23-2)7-8-20(15(17)10-12)16(21)13-9-11(18)3-4-14(13)19/h3-4,9,12,15H,5-8,10H2,1-2H3/t12-,15-,17+/m0/s1
InChIKeyFIWIBOFYJVEKAD-YLQAJVPDSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone with MolForge

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Related Compounds

[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 156608067
[(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
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 119067491
[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-fluorophenyl)methanone
CID 119059447
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 115963358
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 118781555
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
CID 119070558
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 119071345
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
CID 119073607
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 119068523
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(3,5-difluorophenyl)ethanone
CID 119070041
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone?
The IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone (CID 118767909) is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone is CO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cc(F)ccc3F)[C@H]2C1.
What is the InChIKey of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone?
The InChIKey is FIWIBOFYJVEKAD-YLQAJVPDSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-22-12-5-6-17(23-2)7-8-20(15(17)10-12)16(21)13-9-11(18)3-4-14(13)19/h3-4,9,12,15H,5-8,10H2,1-2H3/t12-,15-,17+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone?
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 325.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 118767909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).