N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide

C33H28Cl2N6O — CID 74963224

IUPACN-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H28Cl2N6O/c34-27-14-13-23(16-28(27)35)21-41-31(17-22-8-2-1-3-9-22)39-40-33(41)30(38-32(42)19-25-10-6-7-15-36-25)18-24-20-37-29-12-5-4-11-26(24)29/h1-16,20,30,37H,17-19,21H2,(H,38,42)
InChIKeyKUROEGSYLFMHGH-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.74
Rot. Bonds10

About N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide

N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide (PubChem CID 74963224) has the molecular formula C33H28Cl2N6O and a molecular weight of 595.53 g/mol. Its IUPAC name is N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide
PubChem CID74963224
Molecular FormulaC33H28Cl2N6O
Molecular Weight595.53 g/mol
Exact Mass594.17
IUPAC NameN-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H28Cl2N6O/c34-27-14-13-23(16-28(27)35)21-41-31(17-22-8-2-1-3-9-22)39-40-33(41)30(38-32(42)19-25-10-6-7-15-36-25)18-24-20-37-29-12-5-4-11-26(24)29/h1-16,20,30,37H,17-19,21H2,(H,38,42)
InChIKeyKUROEGSYLFMHGH-UHFFFAOYSA-N
XLogP6.74
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide
CID 68735925
N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 23648252
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 24777944
2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 68722910
N-[2-(1H-indol-3-yl)-2-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide
CID 135350335
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 68740263
2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 162663004
(E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 162674738
N-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
CID 89007667
N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 77460849
(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 68742460

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide (CID 74963224) is N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide?
The InChIKey is KUROEGSYLFMHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N6O/c34-27-14-13-23(16-28(27)35)21-41-31(17-22-8-2-1-3-9-22)39-40-33(41)30(38-32(42)19-25-10-6-7-15-36-25)18-24-20-37-29-12-5-4-11-26(24)29/h1-16,20,30,37H,17-19,21H2,(H,38,42).
What are the key properties of N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide?
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide has a molecular weight of 595.53 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 74963224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).