(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride

C20H27ClN2O — CID 45140171

IUPAC(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2ccccc21.Cl
InChIInChI=1S/C20H26N2O.ClH/c1-20(2)14-22(17-12-8-7-11-16(17)20)19(18(23)13-21-3)15-9-5-4-6-10-15;/h4-12,18-19,21,23H,13-14H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyWBTKYJAWLLWAMV-VOMIJIAVSA-N
MW346.90 g/mol
LogP3.53
Rot. Bonds5

About (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride

(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride (PubChem CID 45140171) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
PubChem CID45140171
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2ccccc21.Cl
InChIInChI=1S/C20H26N2O.ClH/c1-20(2)14-22(17-12-8-7-11-16(17)20)19(18(23)13-21-3)15-9-5-4-6-10-15;/h4-12,18-19,21,23H,13-14H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyWBTKYJAWLLWAMV-VOMIJIAVSA-N
XLogP3.53
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride (CID 45140171) is (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride is CNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2ccccc21.Cl.
What is the InChIKey of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
The InChIKey is WBTKYJAWLLWAMV-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H26N2O.ClH/c1-20(2)14-22(17-12-8-7-11-16(17)20)19(18(23)13-21-3)15-9-5-4-6-10-15;/h4-12,18-19,21,23H,13-14H2,1-3H3;1H/t18-,19+;/m1./s1.
What are the key properties of (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride has a molecular weight of 346.90 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3,3-dimethyl-2H-indol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 45140171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).