2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide

C32H33N7O — CID 23648235

IUPAC2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIInChI=1S/C32H33N7O/c1-2-21-11-14-24(15-12-21)39-30(16-13-22-19-34-27-9-5-3-7-25(22)27)37-38-32(39)29(36-31(40)18-33)17-23-20-35-28-10-6-4-8-26(23)28/h3-12,14-15,19-20,29,34-35H,2,13,16-18,33H2,1H3,(H,36,40)/t29-/m1/s1
InChIKeyZKRKDYYBSBSWFU-GDLZYMKVSA-N
MW531.66 g/mol
LogP4.94
Rot. Bonds10

About 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide

2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 23648235) has the molecular formula C32H33N7O and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID23648235
Molecular FormulaC32H33N7O
Molecular Weight531.66 g/mol
Exact Mass531.27
IUPAC Name2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIInChI=1S/C32H33N7O/c1-2-21-11-14-24(15-12-21)39-30(16-13-22-19-34-27-9-5-3-7-25(22)27)37-38-32(39)29(36-31(40)18-33)17-23-20-35-28-10-6-4-8-26(23)28/h3-12,14-15,19-20,29,34-35H,2,13,16-18,33H2,1H3,(H,36,40)/t29-/m1/s1
InChIKeyZKRKDYYBSBSWFU-GDLZYMKVSA-N
XLogP4.94
TPSA117.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide (CID 23648235) is 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide is CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1.
What is the InChIKey of 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is ZKRKDYYBSBSWFU-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33N7O/c1-2-21-11-14-24(15-12-21)39-30(16-13-22-19-34-27-9-5-3-7-25(22)27)37-38-32(39)29(36-31(40)18-33)17-23-20-35-28-10-6-4-8-26(23)28/h3-12,14-15,19-20,29,34-35H,2,13,16-18,33H2,1H3,(H,36,40)/t29-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 531.66 g/mol, XLogP of 4.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 23648235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).