methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane

C27H34N2O2S — CID 157086030

IUPACmethane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
SMILESC.CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCCc3ccccc3)ccc21.S
InChIInChI=1S/C26H28N2O2.CH4.H2S/c1-27-19-25(29)26(21-10-6-3-7-11-21)28-16-14-22-18-23(12-13-24(22)28)30-17-15-20-8-4-2-5-9-20;;/h2-14,16,18,25-27,29H,15,17,19H2,1H3;1H4;1H2/t25-,26+;;/m1../s1
InChIKeyAECDMENLJYGDTK-JQJBDSOESA-N
MW450.65 g/mol
LogP5.18
Rot. Bonds9

About methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane

methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane (PubChem CID 157086030) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane.

Molecular Properties

Compound Namemethane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
PubChem CID157086030
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Namemethane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
SMILESC.CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCCc3ccccc3)ccc21.S
InChIInChI=1S/C26H28N2O2.CH4.H2S/c1-27-19-25(29)26(21-10-6-3-7-11-21)28-16-14-22-18-23(12-13-24(22)28)30-17-15-20-8-4-2-5-9-20;;/h2-14,16,18,25-27,29H,15,17,19H2,1H3;1H4;1H2/t25-,26+;;/m1../s1
InChIKeyAECDMENLJYGDTK-JQJBDSOESA-N
XLogP5.18
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol
CID 69159022
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
(1S,2R)-3-(methylamino)-1-(5-methylindol-1-yl)-1-phenylpropan-2-ol;hydrochloride
CID 68906029
(1R,2R)-1-indol-1-yl-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 68906230
N-[1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-yl]benzamide
CID 58837417
1-(6-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 68903649
(1S,2R)-1-indol-1-yl-1-(3-methoxyphenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 68904895
(1S,2R)-1-(4-chlorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol
CID 45483087
(1R,2S)-1-indol-1-yl-3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 68906584
(2S,3S)-3-(3-fluorophenyl)-3-(5-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159890
2-chloro-N-[1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-yl]benzamide
CID 141172289

Frequently Asked Questions

What is the IUPAC name of methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane?
The IUPAC name of methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane (CID 157086030) is methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane.
What is the SMILES notation for methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane?
The canonical SMILES for methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane is C.CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCCc3ccccc3)ccc21.S.
What is the InChIKey of methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane?
The InChIKey is AECDMENLJYGDTK-JQJBDSOESA-N. The full InChI is InChI=1S/C26H28N2O2.CH4.H2S/c1-27-19-25(29)26(21-10-6-3-7-11-21)28-16-14-22-18-23(12-13-24(22)28)30-17-15-20-8-4-2-5-9-20;;/h2-14,16,18,25-27,29H,15,17,19H2,1H3;1H4;1H2/t25-,26+;;/m1../s1.
What are the key properties of methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane?
methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane has a molecular weight of 450.65 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane is sourced from PubChem (CID 157086030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).