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

C22H30FNO3 — CID 119073607

IUPAC1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)Cc1ccc(F)c(C)c1)CC2
InChIInChI=1S/C22H30FNO3/c1-15-11-17(5-6-19(15)23)12-21(25)24-10-9-22(26-2)8-7-18(13-20(22)24)27-14-16-3-4-16/h5-6,11,16,18,20H,3-4,7-10,12-14H2,1-2H3/t18-,20+,22-/m1/s1
InChIKeyFOUQHXKTSLJNQG-KAGYGMCKSA-N
MW375.48 g/mol
LogP3.64
Rot. Bonds6

About 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

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 (PubChem CID 119073607) has the molecular formula C22H30FNO3 and a molecular weight of 375.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
PubChem CID119073607
Molecular FormulaC22H30FNO3
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)Cc1ccc(F)c(C)c1)CC2
InChIInChI=1S/C22H30FNO3/c1-15-11-17(5-6-19(15)23)12-21(25)24-10-9-22(26-2)8-7-18(13-20(22)24)27-14-16-3-4-16/h5-6,11,16,18,20H,3-4,7-10,12-14H2,1-2H3/t18-,20+,22-/m1/s1
InChIKeyFOUQHXKTSLJNQG-KAGYGMCKSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)Cc1ccc(F)c(C)c1)CC2.
What is the InChIKey of 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?
The InChIKey is FOUQHXKTSLJNQG-KAGYGMCKSA-N. The full InChI is InChI=1S/C22H30FNO3/c1-15-11-17(5-6-19(15)23)12-21(25)24-10-9-22(26-2)8-7-18(13-20(22)24)27-14-16-3-4-16/h5-6,11,16,18,20H,3-4,7-10,12-14H2,1-2H3/t18-,20+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119073607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).