[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate

C22H22F2N2O2 — CID 90644975

IUPAC[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate
SMILESO=C(O[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N2O2/c23-17-10-9-14(11-18(17)24)22(27)28-21-8-4-3-7-20(21)26-13-15-12-25-19-6-2-1-5-16(15)19/h1-2,5-6,9-12,20-21,25-26H,3-4,7-8,13H2/t20-,21+/m0/s1
InChIKeyREZDWHZHDSVMTO-LEWJYISDSA-N
MW384.43 g/mol
LogP4.70
Rot. Bonds5

About [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate

[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate (PubChem CID 90644975) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate
PubChem CID90644975
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate
SMILESO=C(O[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N2O2/c23-17-10-9-14(11-18(17)24)22(27)28-21-8-4-3-7-20(21)26-13-15-12-25-19-6-2-1-5-16(15)19/h1-2,5-6,9-12,20-21,25-26H,3-4,7-8,13H2/t20-,21+/m0/s1
InChIKeyREZDWHZHDSVMTO-LEWJYISDSA-N
XLogP4.70
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate?
The IUPAC name of [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate (CID 90644975) is [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate.
What is the SMILES notation for [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate?
The canonical SMILES for [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate is O=C(O[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1.
What is the InChIKey of [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate?
The InChIKey is REZDWHZHDSVMTO-LEWJYISDSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-17-10-9-14(11-18(17)24)22(27)28-21-8-4-3-7-20(21)26-13-15-12-25-19-6-2-1-5-16(15)19/h1-2,5-6,9-12,20-21,25-26H,3-4,7-8,13H2/t20-,21+/m0/s1.
What are the key properties of [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate?
[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl] 3,4-difluorobenzoate is sourced from PubChem (CID 90644975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).