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

C20H20ClNO2S — CID 127032043

IUPACethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1cccc(C)c1
InChIInChI=1S/C20H20ClNO2S/c1-4-24-20(23)18-17(15-11-14(21)8-9-16(15)22-18)19(25-3)13-7-5-6-12(2)10-13/h5-11,19,22H,4H2,1-3H3
InChIKeyYQBPZQZGBCFDTR-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.76
Rot. Bonds5

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

ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate (PubChem CID 127032043) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
PubChem CID127032043
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC Nameethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1cccc(C)c1
InChIInChI=1S/C20H20ClNO2S/c1-4-24-20(23)18-17(15-11-14(21)8-9-16(15)22-18)19(25-3)13-7-5-6-12(2)10-13/h5-11,19,22H,4H2,1-3H3
InChIKeyYQBPZQZGBCFDTR-UHFFFAOYSA-N
XLogP5.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate (CID 127032043) is ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(SC)c1cccc(C)c1.
What is the InChIKey of ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
The InChIKey is YQBPZQZGBCFDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-4-24-20(23)18-17(15-11-14(21)8-9-16(15)22-18)19(25-3)13-7-5-6-12(2)10-13/h5-11,19,22H,4H2,1-3H3.
What are the key properties of ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[(3-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate has a molecular weight of 373.91 g/mol, XLogP of 5.76, 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-methylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 127032043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).