tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

C21H20BrCl2NO3S — CID 134132098

IUPACtert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCn1c(CSc2c(Cl)cccc2Cl)c(C(=O)OC(C)(C)C)c2cc(O)c(Br)cc21
InChIInChI=1S/C21H20BrCl2NO3S/c1-21(2,3)28-20(27)18-11-8-17(26)12(22)9-15(11)25(4)16(18)10-29-19-13(23)6-5-7-14(19)24/h5-9,26H,10H2,1-4H3
InChIKeyDMTFWYDVOGFFCX-UHFFFAOYSA-N
MW517.27 g/mol
LogP7.20
Rot. Bonds4

About tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 134132098) has the molecular formula C21H20BrCl2NO3S and a molecular weight of 517.27 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID134132098
Molecular FormulaC21H20BrCl2NO3S
Molecular Weight517.27 g/mol
Exact Mass514.97
IUPAC Nametert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCn1c(CSc2c(Cl)cccc2Cl)c(C(=O)OC(C)(C)C)c2cc(O)c(Br)cc21
InChIInChI=1S/C21H20BrCl2NO3S/c1-21(2,3)28-20(27)18-11-8-17(26)12(22)9-15(11)25(4)16(18)10-29-19-13(23)6-5-7-14(19)24/h5-9,26H,10H2,1-4H3
InChIKeyDMTFWYDVOGFFCX-UHFFFAOYSA-N
XLogP7.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.27
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 134132098) is tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is Cn1c(CSc2c(Cl)cccc2Cl)c(C(=O)OC(C)(C)C)c2cc(O)c(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is DMTFWYDVOGFFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2NO3S/c1-21(2,3)28-20(27)18-11-8-17(26)12(22)9-15(11)25(4)16(18)10-29-19-13(23)6-5-7-14(19)24/h5-9,26H,10H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 517.27 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 134132098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).