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

C25H27ClN2O2 — CID 69456550

IUPAC(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)n1ccc2c(OCc3ccccc3)cccc21.Cl
InChIInChI=1S/C25H26N2O2.ClH/c1-26-17-23(28)25(20-11-6-3-7-12-20)27-16-15-21-22(27)13-8-14-24(21)29-18-19-9-4-2-5-10-19;/h2-16,23,25-26,28H,17-18H2,1H3;1H/t23-,25+;/m1./s1
InChIKeyLTYWIXMYGPGOPT-BUDDBBPTSA-N
MW422.96 g/mol
LogP4.81
Rot. Bonds8

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

(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride (PubChem CID 69456550) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
PubChem CID69456550
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)n1ccc2c(OCc3ccccc3)cccc21.Cl
InChIInChI=1S/C25H26N2O2.ClH/c1-26-17-23(28)25(20-11-6-3-7-12-20)27-16-15-21-22(27)13-8-14-24(21)29-18-19-9-4-2-5-10-19;/h2-16,23,25-26,28H,17-18H2,1H3;1H/t23-,25+;/m1./s1
InChIKeyLTYWIXMYGPGOPT-BUDDBBPTSA-N
XLogP4.81
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride (CID 69456550) is (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2c(OCc3ccccc3)cccc21.Cl.
What is the InChIKey of (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is LTYWIXMYGPGOPT-BUDDBBPTSA-N. The full InChI is InChI=1S/C25H26N2O2.ClH/c1-26-17-23(28)25(20-11-6-3-7-12-20)27-16-15-21-22(27)13-8-14-24(21)29-18-19-9-4-2-5-10-19;/h2-16,23,25-26,28H,17-18H2,1H3;1H/t23-,25+;/m1./s1.
What are the key properties of (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride?
(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 69456550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).