methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate

C23H19NO2S — CID 71517933

IUPACmethyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2[nH]c3ccccc3c2-c2ccc(SC)cc2)c1
InChIInChI=1S/C23H19NO2S/c1-26-23(25)17-7-5-6-16(14-17)22-21(15-10-12-18(27-2)13-11-15)19-8-3-4-9-20(19)24-22/h3-14,24H,1-2H3
InChIKeyHNWZGKZMIBDTDI-UHFFFAOYSA-N
MW373.48 g/mol
LogP6.01
Rot. Bonds4

About methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate

methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate (PubChem CID 71517933) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate
PubChem CID71517933
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Namemethyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2[nH]c3ccccc3c2-c2ccc(SC)cc2)c1
InChIInChI=1S/C23H19NO2S/c1-26-23(25)17-7-5-6-16(14-17)22-21(15-10-12-18(27-2)13-11-15)19-8-3-4-9-20(19)24-22/h3-14,24H,1-2H3
InChIKeyHNWZGKZMIBDTDI-UHFFFAOYSA-N
XLogP6.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate
CID 15528443
methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
2-(3-methylphenyl)-3-phenyl-1H-indole
CID 123796416
methyl 3-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]benzoate
CID 164553795
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
2,3-bis(4-methoxyphenyl)-1H-indole
CID 21129
methyl 5-(4-methylsulfanylphenyl)pyrimido[1,6-a]indole-3-carboxylate
CID 11667414
(4-methylsulfanylphenyl)-(3-phenyl-1H-indol-2-yl)methanol
CID 164732521
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate?
The IUPAC name of methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate (CID 71517933) is methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate?
The canonical SMILES for methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate is COC(=O)c1cccc(-c2[nH]c3ccccc3c2-c2ccc(SC)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate?
The InChIKey is HNWZGKZMIBDTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-26-23(25)17-7-5-6-16(14-17)22-21(15-10-12-18(27-2)13-11-15)19-8-3-4-9-20(19)24-22/h3-14,24H,1-2H3.
What are the key properties of methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate?
methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate has a molecular weight of 373.48 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate is sourced from PubChem (CID 71517933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).