N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H19Cl2N5OS — CID 2489801

IUPACN-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19Cl2N5OS/c1-28-12-26-27-21(28)30-11-20(29)25-10-16(14-7-6-13(22)8-18(14)23)17-9-24-19-5-3-2-4-15(17)19/h2-9,12,16,24H,10-11H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyXFRCCVHPVFNXFX-INIZCTEOSA-N
MW460.39 g/mol
LogP4.64
Rot. Bonds7

About N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2489801) has the molecular formula C21H19Cl2N5OS and a molecular weight of 460.39 g/mol. Its IUPAC name is N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2489801
Molecular FormulaC21H19Cl2N5OS
Molecular Weight460.39 g/mol
Exact Mass459.07
IUPAC NameN-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19Cl2N5OS/c1-28-12-26-27-21(28)30-11-20(29)25-10-16(14-7-6-13(22)8-18(14)23)17-9-24-19-5-3-2-4-15(17)19/h2-9,12,16,24H,10-11H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyXFRCCVHPVFNXFX-INIZCTEOSA-N
XLogP4.64
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4878622
N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2455601
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 112844509
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methoxypropanamide
CID 112844805
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 51155316
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-ethoxypropanamide
CID 112823599
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 112793694
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 112807819
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 24600689
(1R)-2-[[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-1-phenylethanol
CID 2115092
3-[[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]methyl]benzamide
CID 112818253
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 112812774

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2489801) is N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XFRCCVHPVFNXFX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19Cl2N5OS/c1-28-12-26-27-21(28)30-11-20(29)25-10-16(14-7-6-13(22)8-18(14)23)17-9-24-19-5-3-2-4-15(17)19/h2-9,12,16,24H,10-11H2,1H3,(H,25,29)/t16-/m0/s1.
What are the key properties of N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 460.39 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2489801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).