1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol

C18H20N2O2 — CID 69159022

IUPAC1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol
SMILESCNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(O)ccc21
InChIInChI=1S/C18H20N2O2/c1-19-12-17(22)18(13-5-3-2-4-6-13)20-10-9-14-11-15(21)7-8-16(14)20/h2-11,17-19,21-22H,12H2,1H3/t17-,18-/m0/s1
InChIKeyCVKMCPKXSJHGGD-ROUUACIJSA-N
MW296.37 g/mol
LogP2.52
Rot. Bonds5

About 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol

1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol (PubChem CID 69159022) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol
PubChem CID69159022
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol
SMILESCNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(O)ccc21
InChIInChI=1S/C18H20N2O2/c1-19-12-17(22)18(13-5-3-2-4-6-13)20-10-9-14-11-15(21)7-8-16(14)20/h2-11,17-19,21-22H,12H2,1H3/t17-,18-/m0/s1
InChIKeyCVKMCPKXSJHGGD-ROUUACIJSA-N
XLogP2.52
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
CID 157086030
(1S,2R)-1-(4-chlorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol
CID 45483087
2-chloro-N-[1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-yl]benzamide
CID 141172289
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(1S,2R)-1-indol-1-yl-1-(3-methoxyphenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 68904895

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol?
The IUPAC name of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol (CID 69159022) is 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol?
The canonical SMILES for 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol is CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(O)ccc21.
What is the InChIKey of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol?
The InChIKey is CVKMCPKXSJHGGD-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-19-12-17(22)18(13-5-3-2-4-6-13)20-10-9-14-11-15(21)7-8-16(14)20/h2-11,17-19,21-22H,12H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol?
1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol has a molecular weight of 296.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol is sourced from PubChem (CID 69159022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).