trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride

C25H23ClF2N2O — CID 142514226

IUPACtrans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride
SMILESCl.Fc1cc(F)c(OCc2ccccc2)c([C@@H]2C[C@H]2NCc2cccc3cc[nH]c23)c1
InChIInChI=1S/C25H22F2N2O.ClH/c26-19-11-21(25(22(27)12-19)30-15-16-5-2-1-3-6-16)20-13-23(20)29-14-18-8-4-7-17-9-10-28-24(17)18;/h1-12,20,23,28-29H,13-15H2;1H/t20-,23+;/m0./s1
InChIKeyQMUQDCYAMLJPJE-UULHHVIKSA-N
MW440.92 g/mol
LogP6.09
Rot. Bonds7

About trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride

trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride (PubChem CID 142514226) has the molecular formula C25H23ClF2N2O and a molecular weight of 440.92 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride
PubChem CID142514226
Molecular FormulaC25H23ClF2N2O
Molecular Weight440.92 g/mol
Exact Mass440.15
IUPAC Nametrans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride
SMILESCl.Fc1cc(F)c(OCc2ccccc2)c([C@@H]2C[C@H]2NCc2cccc3cc[nH]c23)c1
InChIInChI=1S/C25H22F2N2O.ClH/c26-19-11-21(25(22(27)12-19)30-15-16-5-2-1-3-6-16)20-13-23(20)29-14-18-8-4-7-17-9-10-28-24(17)18;/h1-12,20,23,28-29H,13-15H2;1H/t20-,23+;/m0./s1
InChIKeyQMUQDCYAMLJPJE-UULHHVIKSA-N
XLogP6.09
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.92
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-pyrrolidin-1-ylethanone
CID 137401925
2-[[(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-N-(2-methylpropyl)acetamide;hydrochloride
CID 142514214
N-[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]-2,3-dihydro-1H-inden-1-amine
CID 137401937
N-(1H-indol-7-ylmethyl)-2-methylcyclopropan-1-amine;hydrochloride
CID 115614559
N-[(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]-4-morpholin-4-ylcyclohexan-1-amine
CID 142514182
2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
CID 137402199
2,3,5-trifluoro-N-(1H-indol-7-ylmethyl)aniline
CID 102910790
2-[2-[[3-(aminomethyl)phenyl]methoxy]-3,5-difluorophenyl]cyclopropan-1-amine
CID 71463358
2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 162611121
N-benzyl-2-(4-fluorophenyl)cyclopropan-1-amine
CID 90204582
trans-(1R,2S)-N-[(4-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 46869734
4,6-difluoro-5,7-bis(phenylmethoxy)-1H-indole
CID 14811705

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride?
The IUPAC name of trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride (CID 142514226) is trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride.
What is the SMILES notation for trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride?
The canonical SMILES for trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride is Cl.Fc1cc(F)c(OCc2ccccc2)c([C@@H]2C[C@H]2NCc2cccc3cc[nH]c23)c1.
What is the InChIKey of trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride?
The InChIKey is QMUQDCYAMLJPJE-UULHHVIKSA-N. The full InChI is InChI=1S/C25H22F2N2O.ClH/c26-19-11-21(25(22(27)12-19)30-15-16-5-2-1-3-6-16)20-13-23(20)29-14-18-8-4-7-17-9-10-28-24(17)18;/h1-12,20,23,28-29H,13-15H2;1H/t20-,23+;/m0./s1.
What are the key properties of trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride?
trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride has a molecular weight of 440.92 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)-N-(1H-indol-7-ylmethyl)cyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 142514226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).