(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol

C27H30N2O2 — CID 58837384

IUPAC(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol
SMILESCCCNC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C27H30N2O2/c1-2-16-28-19-26(30)27(22-11-7-4-8-12-22)29-17-15-23-18-24(13-14-25(23)29)31-20-21-9-5-3-6-10-21/h3-15,17-18,26-28,30H,2,16,19-20H2,1H3/t26-,27+/m1/s1
InChIKeyCQHPXKCTKZJICV-SXOMAYOGSA-N
MW414.55 g/mol
LogP5.17
Rot. Bonds10

About (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol

(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol (PubChem CID 58837384) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol
PubChem CID58837384
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol
SMILESCCCNC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C27H30N2O2/c1-2-16-28-19-26(30)27(22-11-7-4-8-12-22)29-17-15-23-18-24(13-14-25(23)29)31-20-21-9-5-3-6-10-21/h3-15,17-18,26-28,30H,2,16,19-20H2,1H3/t26-,27+/m1/s1
InChIKeyCQHPXKCTKZJICV-SXOMAYOGSA-N
XLogP5.17
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69159430
methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
CID 157086030
(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
[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid
CID 69457946
ethyl 2-(5-phenylmethoxyindol-1-yl)hexanoate
CID 66821164
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69456550
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one
CID 16638046

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol?
The IUPAC name of (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol (CID 58837384) is (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol?
The canonical SMILES for (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol is CCCNC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol?
The InChIKey is CQHPXKCTKZJICV-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-2-16-28-19-26(30)27(22-11-7-4-8-12-22)29-17-15-23-18-24(13-14-25(23)29)31-20-21-9-5-3-6-10-21/h3-15,17-18,26-28,30H,2,16,19-20H2,1H3/t26-,27+/m1/s1.
What are the key properties of (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol?
(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol has a molecular weight of 414.55 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 58837384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).