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

C26H30N6O2 — CID 126547102

IUPAC(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)c1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)C2CCNCC2)nn1
InChIInChI=1S/C26H30N6O2/c27-22(13-17-5-7-20(33)8-6-17)24-16-32(31-30-24)25(26(34)18-9-11-28-12-10-18)14-19-15-29-23-4-2-1-3-21(19)23/h1-8,15-16,18,22,25,28-29,33H,9-14,27H2/t22-,25-/m0/s1
InChIKeyCOCJEXNSTGRYEZ-DHLKQENFSA-N
MW458.57 g/mol
LogP3.06
Rot. Bonds8

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

(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one (PubChem CID 126547102) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
PubChem CID126547102
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)c1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)C2CCNCC2)nn1
InChIInChI=1S/C26H30N6O2/c27-22(13-17-5-7-20(33)8-6-17)24-16-32(31-30-24)25(26(34)18-9-11-28-12-10-18)14-19-15-29-23-4-2-1-3-21(19)23/h1-8,15-16,18,22,25,28-29,33H,9-14,27H2/t22-,25-/m0/s1
InChIKeyCOCJEXNSTGRYEZ-DHLKQENFSA-N
XLogP3.06
TPSA121.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one with MolForge

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Related Compounds

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
(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
methyl (2S)-6-amino-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]hexanoate
CID 126546963
(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;phenol
CID 160637775
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729
N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 53482643
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 74963223
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 174890903
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19949596
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one?
The IUPAC name of (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) is (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one is N[C@@H](Cc1ccc(O)cc1)c1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)C2CCNCC2)nn1.
What is the InChIKey of (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one?
The InChIKey is COCJEXNSTGRYEZ-DHLKQENFSA-N. The full InChI is InChI=1S/C26H30N6O2/c27-22(13-17-5-7-20(33)8-6-17)24-16-32(31-30-24)25(26(34)18-9-11-28-12-10-18)14-19-15-29-23-4-2-1-3-21(19)23/h1-8,15-16,18,22,25,28-29,33H,9-14,27H2/t22-,25-/m0/s1.
What are the key properties of (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one?
(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one has a molecular weight of 458.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 126547102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).