1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one

C28H26N4O2 — CID 158246256

IUPAC1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one
SMILESCc1nnc(C(CC(=O)Cc2c[nH]c3ccc(O)cc23)Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C28H26N4O2/c1-19-30-31-28(32(19)23-10-6-3-7-11-23)21(14-20-8-4-2-5-9-20)15-25(34)16-22-18-29-27-13-12-24(33)17-26(22)27/h2-13,17-18,21,29,33H,14-16H2,1H3
InChIKeyMTCORYBKDMIDSW-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.29
Rot. Bonds8

About 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one

1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one (PubChem CID 158246256) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one.

Molecular Properties

Compound Name1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one
PubChem CID158246256
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one
SMILESCc1nnc(C(CC(=O)Cc2c[nH]c3ccc(O)cc23)Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C28H26N4O2/c1-19-30-31-28(32(19)23-10-6-3-7-11-23)21(14-20-8-4-2-5-9-20)15-25(34)16-22-18-29-27-13-12-24(33)17-26(22)27/h2-13,17-18,21,29,33H,14-16H2,1H3
InChIKeyMTCORYBKDMIDSW-UHFFFAOYSA-N
XLogP5.29
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-hydroxy-1H-indol-3-yl)-N-[2-phenyl-1-(3-phenyltriazol-4-yl)ethyl]acetamide
CID 90281276
(4R)-1-(1H-indol-3-yl)-4-methyl-5-phenylpentan-2-one
CID 71123532
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-phenylpropanoic acid
CID 67100143
(2S)-N-(3-chlorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 163202275
N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 162668901
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one
CID 71127731
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]pentan-2-one
CID 157211775
N-[(1S)-1-[3-(4-ethylphenyl)-2-pyridinyl]-2-phenylethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 90162381
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one?
The IUPAC name of 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one (CID 158246256) is 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one.
What is the SMILES notation for 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one?
The canonical SMILES for 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one is Cc1nnc(C(CC(=O)Cc2c[nH]c3ccc(O)cc23)Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one?
The InChIKey is MTCORYBKDMIDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-19-30-31-28(32(19)23-10-6-3-7-11-23)21(14-20-8-4-2-5-9-20)15-25(34)16-22-18-29-27-13-12-24(33)17-26(22)27/h2-13,17-18,21,29,33H,14-16H2,1H3.
What are the key properties of 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one?
1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one has a molecular weight of 450.54 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-1H-indol-3-yl)-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-5-phenylpentan-2-one is sourced from PubChem (CID 158246256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).