2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide

C27H25N5O2 — CID 166365579

IUPAC2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide
SMILESCOCC(NC(=O)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1)c1ccccc1
InChIInChI=1S/C27H25N5O2/c1-34-18-26(19-7-3-2-4-8-19)29-27(33)23-10-6-5-9-22(23)16-32-17-25(30-31-32)20-11-12-24-21(15-20)13-14-28-24/h2-15,17,26,28H,16,18H2,1H3,(H,29,33)
InChIKeyWBLXKOBMVYYCAV-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.59
Rot. Bonds8

About 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide

2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide (PubChem CID 166365579) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide
PubChem CID166365579
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide
SMILESCOCC(NC(=O)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1)c1ccccc1
InChIInChI=1S/C27H25N5O2/c1-34-18-26(19-7-3-2-4-8-19)29-27(33)23-10-6-5-9-22(23)16-32-17-25(30-31-32)20-11-12-24-21(15-20)13-14-28-24/h2-15,17,26,28H,16,18H2,1H3,(H,29,33)
InChIKeyWBLXKOBMVYYCAV-UHFFFAOYSA-N
XLogP4.59
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-phenylpropyl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzamide
CID 167924533
N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
CID 167890468
2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 167990413
N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
CID 166365583
N-[1-phenyl-2-(triazol-2-yl)ethyl]-1H-indole-5-carboxamide
CID 119101650
N-propan-2-yl-2-[[4-[6-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]methyl]benzamide
CID 167878540
N-(2-hydroxy-1-phenylethyl)-2-(methoxymethyl)benzamide
CID 63182538
N-[1-(3-fluorophenyl)-2-hydroxyethyl]-2-[(4-quinolin-5-yltriazol-1-yl)methyl]benzamide
CID 166365515
N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
CID 167923390
cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate
CID 154878249
1-[(2-methylphenyl)methyl]-N-[(1S)-1-(4-methylphenyl)propyl]triazole-4-carboxamide
CID 42213988
1-(1H-indol-5-yl)-3-[(1S)-1-phenylpropyl]urea
CID 155432644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide?
The IUPAC name of 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide (CID 166365579) is 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide.
What is the SMILES notation for 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide?
The canonical SMILES for 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide is COCC(NC(=O)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1)c1ccccc1.
What is the InChIKey of 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide?
The InChIKey is WBLXKOBMVYYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-34-18-26(19-7-3-2-4-8-19)29-27(33)23-10-6-5-9-22(23)16-32-17-25(30-31-32)20-11-12-24-21(15-20)13-14-28-24/h2-15,17,26,28H,16,18H2,1H3,(H,29,33).
What are the key properties of 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide?
2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide has a molecular weight of 451.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide is sourced from PubChem (CID 166365579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).