methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate

C18H16ClNO2S — CID 66764944

IUPACmethyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2c(C)n(C)c3cc(Cl)ccc23)c1
InChIInChI=1S/C18H16ClNO2S/c1-11-17(15-8-7-13(19)10-16(15)20(11)2)23-14-6-4-5-12(9-14)18(21)22-3/h4-10H,1-3H3
InChIKeyQZJZHDCZPRDPKF-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.08
Rot. Bonds3

About methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate

methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate (PubChem CID 66764944) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
PubChem CID66764944
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Namemethyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2c(C)n(C)c3cc(Cl)ccc23)c1
InChIInChI=1S/C18H16ClNO2S/c1-11-17(15-8-7-13(19)10-16(15)20(11)2)23-14-6-4-5-12(9-14)18(21)22-3/h4-10H,1-3H3
InChIKeyQZJZHDCZPRDPKF-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66765203
ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
CID 66765708
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66764946
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
CID 56838028
3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
CID 56837600
6-chloro-1-(3-chlorophenyl)-2-methyl-3-phenylsulfanylindole
CID 141328481
3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874696
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
CID 66764822
methyl 3-fluorosulfanylbenzoate
CID 139540027

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate?
The IUPAC name of methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate (CID 66764944) is methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate?
The canonical SMILES for methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate is COC(=O)c1cccc(Sc2c(C)n(C)c3cc(Cl)ccc23)c1.
What is the InChIKey of methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate?
The InChIKey is QZJZHDCZPRDPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-11-17(15-8-7-13(19)10-16(15)20(11)2)23-14-6-4-5-12(9-14)18(21)22-3/h4-10H,1-3H3.
What are the key properties of methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate?
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate has a molecular weight of 345.85 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate is sourced from PubChem (CID 66764944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).