4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol

C26H32N6O — CID 126547115

IUPAC4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol
SMILESN[C@@H](Cc1ccc(O)cc1)c1cn([C@@H](Cc2c[nH]c3ccccc23)CC2CCNCC2)nn1
InChIInChI=1S/C26H32N6O/c27-24(14-18-5-7-22(33)8-6-18)26-17-32(31-30-26)21(13-19-9-11-28-12-10-19)15-20-16-29-25-4-2-1-3-23(20)25/h1-8,16-17,19,21,24,28-29,33H,9-15,27H2/t21-,24+/m1/s1
InChIKeyZVHRGAMOVWTBES-QPPBQGQZSA-N
MW444.58 g/mol
LogP3.88
Rot. Bonds8

About 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol

4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol (PubChem CID 126547115) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol
PubChem CID126547115
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol
SMILESN[C@@H](Cc1ccc(O)cc1)c1cn([C@@H](Cc2c[nH]c3ccccc23)CC2CCNCC2)nn1
InChIInChI=1S/C26H32N6O/c27-24(14-18-5-7-22(33)8-6-18)26-17-32(31-30-26)21(13-19-9-11-28-12-10-19)15-20-16-29-25-4-2-1-3-23(20)25/h1-8,16-17,19,21,24,28-29,33H,9-15,27H2/t21-,24+/m1/s1
InChIKeyZVHRGAMOVWTBES-QPPBQGQZSA-N
XLogP3.88
TPSA104.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
CID 126547102
(3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid
CID 154997261
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 158041613
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 174890903
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232121
5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18232166
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate
CID 158964756
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 75049690
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 145458784
(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605420

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol?
The IUPAC name of 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol (CID 126547115) is 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol.
What is the SMILES notation for 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol?
The canonical SMILES for 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol is N[C@@H](Cc1ccc(O)cc1)c1cn([C@@H](Cc2c[nH]c3ccccc23)CC2CCNCC2)nn1.
What is the InChIKey of 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol?
The InChIKey is ZVHRGAMOVWTBES-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H32N6O/c27-24(14-18-5-7-22(33)8-6-18)26-17-32(31-30-26)21(13-19-9-11-28-12-10-19)15-20-16-29-25-4-2-1-3-23(20)25/h1-8,16-17,19,21,24,28-29,33H,9-15,27H2/t21-,24+/m1/s1.
What are the key properties of 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol?
4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol has a molecular weight of 444.58 g/mol, XLogP of 3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol is sourced from PubChem (CID 126547115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).