ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate

C19H17Cl2NO2S — CID 127032350

IUPACethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2NO2S/c1-3-24-19(23)17-16(14-10-13(21)7-8-15(14)22-17)18(25-2)11-5-4-6-12(20)9-11/h4-10,18,22H,3H2,1-2H3
InChIKeyRJSRLBBSSBZDSG-UHFFFAOYSA-N
MW394.32 g/mol
LogP6.10
Rot. Bonds5

About ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate (PubChem CID 127032350) has the molecular formula C19H17Cl2NO2S and a molecular weight of 394.32 g/mol. Its IUPAC name is ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
PubChem CID127032350
Molecular FormulaC19H17Cl2NO2S
Molecular Weight394.32 g/mol
Exact Mass393.04
IUPAC Nameethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2NO2S/c1-3-24-19(23)17-16(14-10-13(21)7-8-15(14)22-17)18(25-2)11-5-4-6-12(20)9-11/h4-10,18,22H,3H2,1-2H3
InChIKeyRJSRLBBSSBZDSG-UHFFFAOYSA-N
XLogP6.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 2047704
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate
CID 162435178
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
2-O-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278574
4-O-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198841
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate (CID 127032350) is ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1cccc(Cl)c1.
What is the InChIKey of ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
The InChIKey is RJSRLBBSSBZDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2S/c1-3-24-19(23)17-16(14-10-13(21)7-8-15(14)22-17)18(25-2)11-5-4-6-12(20)9-11/h4-10,18,22H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate has a molecular weight of 394.32 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 127032350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).