(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride

C29H34ClN3O2 — CID 69159430

IUPAC(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
SMILESCN1CCN(C[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(OCc4ccccc4)ccc32)CC1.Cl
InChIInChI=1S/C29H33N3O2.ClH/c1-30-16-18-31(19-17-30)21-28(33)29(24-10-6-3-7-11-24)32-15-14-25-20-26(12-13-27(25)32)34-22-23-8-4-2-5-9-23;/h2-15,20,28-29,33H,16-19,21-22H2,1H3;1H/t28-,29+;/m1./s1
InChIKeyQOXSBXQZWDFQID-XZVFQGBBSA-N
MW492.06 g/mol
LogP4.84
Rot. Bonds8

About (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride

(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride (PubChem CID 69159430) has the molecular formula C29H34ClN3O2 and a molecular weight of 492.06 g/mol. Its IUPAC name is (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
PubChem CID69159430
Molecular FormulaC29H34ClN3O2
Molecular Weight492.06 g/mol
Exact Mass491.23
IUPAC Name(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
SMILESCN1CCN(C[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(OCc4ccccc4)ccc32)CC1.Cl
InChIInChI=1S/C29H33N3O2.ClH/c1-30-16-18-31(19-17-30)21-28(33)29(24-10-6-3-7-11-24)32-15-14-25-20-26(12-13-27(25)32)34-22-23-8-4-2-5-9-23;/h2-15,20,28-29,33H,16-19,21-22H2,1H3;1H/t28-,29+;/m1./s1
InChIKeyQOXSBXQZWDFQID-XZVFQGBBSA-N
XLogP4.84
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)-1-phenylpropan-2-ol
CID 59771315
(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol
CID 58837384
(2S,3S)-3-(3-fluorophenyl)-3-(5-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159890
(2S,3S)-3-phenyl-3-(6-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159723
[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
CID 69457423
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 68905662
methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
CID 157086030
[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid
CID 69457946
1-methyl-4-[(7-phenylmethoxynaphthalen-2-yl)methyl]piperazine
CID 138106389
ethyl 2-(5-phenylmethoxyindol-1-yl)hexanoate
CID 66821164
ethane;1-(2-phenylethyl)-5-phenylmethoxyindole
CID 145371075
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride (CID 69159430) is (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride is CN1CCN(C[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(OCc4ccccc4)ccc32)CC1.Cl.
What is the InChIKey of (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is QOXSBXQZWDFQID-XZVFQGBBSA-N. The full InChI is InChI=1S/C29H33N3O2.ClH/c1-30-16-18-31(19-17-30)21-28(33)29(24-10-6-3-7-11-24)32-15-14-25-20-26(12-13-27(25)32)34-22-23-8-4-2-5-9-23;/h2-15,20,28-29,33H,16-19,21-22H2,1H3;1H/t28-,29+;/m1./s1.
What are the key properties of (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 492.06 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 69159430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).