N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide

C32H26ClN5O2 — CID 98155398

IUPACN-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C32H26ClN5O2/c1-20-11-15-24(16-12-20)38-32(27-19-34-29-10-6-4-7-25(27)29)37(30(36-38)21(2)39)23-17-13-22(14-18-23)35-31(40)26-8-3-5-9-28(26)33/h3-19,32,34H,1-2H3,(H,35,40)/t32-/m1/s1
InChIKeyAIEOTPLSYGBXQO-JGCGQSQUSA-N
MW548.05 g/mol
LogP7.31
Rot. Bonds6

About N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide

N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide (PubChem CID 98155398) has the molecular formula C32H26ClN5O2 and a molecular weight of 548.05 g/mol. Its IUPAC name is N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide
PubChem CID98155398
Molecular FormulaC32H26ClN5O2
Molecular Weight548.05 g/mol
Exact Mass547.18
IUPAC NameN-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C32H26ClN5O2/c1-20-11-15-24(16-12-20)38-32(27-19-34-29-10-6-4-7-25(27)29)37(30(36-38)21(2)39)23-17-13-22(14-18-23)35-31(40)26-8-3-5-9-28(26)33/h3-19,32,34H,1-2H3,(H,35,40)/t32-/m1/s1
InChIKeyAIEOTPLSYGBXQO-JGCGQSQUSA-N
XLogP7.31
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.05
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide (CID 98155398) is N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide is CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2c[nH]c3ccccc23)N1c1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide?
The InChIKey is AIEOTPLSYGBXQO-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H26ClN5O2/c1-20-11-15-24(16-12-20)38-32(27-19-34-29-10-6-4-7-25(27)29)37(30(36-38)21(2)39)23-17-13-22(14-18-23)35-31(40)26-8-3-5-9-28(26)33/h3-19,32,34H,1-2H3,(H,35,40)/t32-/m1/s1.
What are the key properties of N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide?
N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide has a molecular weight of 548.05 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 98155398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).