(1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol

C18H21N3O — CID 89197356

IUPAC(1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNC[C@@H](O)[C@H](c1ccccc1)n1ccc2c(N)cccc21
InChIInChI=1S/C18H21N3O/c1-20-12-17(22)18(13-6-3-2-4-7-13)21-11-10-14-15(19)8-5-9-16(14)21/h2-11,17-18,20,22H,12,19H2,1H3/t17-,18+/m1/s1
InChIKeyMWWLCDOJRTVTQZ-MSOLQXFVSA-N
MW295.39 g/mol
LogP2.39
Rot. Bonds5

About (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol

(1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol (PubChem CID 89197356) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
PubChem CID89197356
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNC[C@@H](O)[C@H](c1ccccc1)n1ccc2c(N)cccc21
InChIInChI=1S/C18H21N3O/c1-20-12-17(22)18(13-6-3-2-4-7-13)21-11-10-14-15(19)8-5-9-16(14)21/h2-11,17-18,20,22H,12,19H2,1H3/t17-,18+/m1/s1
InChIKeyMWWLCDOJRTVTQZ-MSOLQXFVSA-N
XLogP2.39
TPSA63.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol?
The IUPAC name of (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol (CID 89197356) is (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol.
What is the SMILES notation for (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol?
The canonical SMILES for (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol is CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2c(N)cccc21.
What is the InChIKey of (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol?
The InChIKey is MWWLCDOJRTVTQZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H21N3O/c1-20-12-17(22)18(13-6-3-2-4-7-13)21-11-10-14-15(19)8-5-9-16(14)21/h2-11,17-18,20,22H,12,19H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol?
(1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol has a molecular weight of 295.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol is sourced from PubChem (CID 89197356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).