methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate

C23H18ClNO2S — CID 66765346

IUPACmethyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2c(C)n(-c3ccccc3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H18ClNO2S/c1-15-22(28-19-10-6-7-16(13-19)23(26)27-2)20-12-11-17(24)14-21(20)25(15)18-8-4-3-5-9-18/h3-14H,1-2H3
InChIKeyBRELAGGCBTXQAI-UHFFFAOYSA-N
MW407.92 g/mol
LogP6.53
Rot. Bonds4

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

methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate (PubChem CID 66765346) has the molecular formula C23H18ClNO2S and a molecular weight of 407.92 g/mol. Its IUPAC name is methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
PubChem CID66765346
Molecular FormulaC23H18ClNO2S
Molecular Weight407.92 g/mol
Exact Mass407.07
IUPAC Namemethyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2c(C)n(-c3ccccc3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H18ClNO2S/c1-15-22(28-19-10-6-7-16(13-19)23(26)27-2)20-12-11-17(24)14-21(20)25(15)18-8-4-3-5-9-18/h3-14H,1-2H3
InChIKeyBRELAGGCBTXQAI-UHFFFAOYSA-N
XLogP6.53
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate?
The IUPAC name of methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate (CID 66765346) is methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate?
The canonical SMILES for methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate is COC(=O)c1cccc(Sc2c(C)n(-c3ccccc3)c3cc(Cl)ccc23)c1.
What is the InChIKey of methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate?
The InChIKey is BRELAGGCBTXQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2S/c1-15-22(28-19-10-6-7-16(13-19)23(26)27-2)20-12-11-17(24)14-21(20)25(15)18-8-4-3-5-9-18/h3-14H,1-2H3.
What are the key properties of methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate?
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate has a molecular weight of 407.92 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate is sourced from PubChem (CID 66765346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).