4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide

C26H23BrCl2N2O2S — CID 142453899

IUPAC4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCOCc1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H23BrCl2N2O2S/c1-30(2)26(32)17-6-4-16(5-7-17)14-31-18(15-33-3)10-21-22(27)11-20(13-25(21)31)34-19-8-9-23(28)24(29)12-19/h4-13H,14-15H2,1-3H3
InChIKeyPPWQNDCCAMEBPR-UHFFFAOYSA-N
MW578.36 g/mol
LogP7.76
Rot. Bonds7

About 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide

4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 142453899) has the molecular formula C26H23BrCl2N2O2S and a molecular weight of 578.36 g/mol. Its IUPAC name is 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID142453899
Molecular FormulaC26H23BrCl2N2O2S
Molecular Weight578.36 g/mol
Exact Mass576.00
IUPAC Name4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCOCc1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H23BrCl2N2O2S/c1-30(2)26(32)17-6-4-16(5-7-17)14-31-18(15-33-3)10-21-22(27)11-20(13-25(21)31)34-19-8-9-23(28)24(29)12-19/h4-13H,14-15H2,1-3H3
InChIKeyPPWQNDCCAMEBPR-UHFFFAOYSA-N
XLogP7.76
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.36
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide (CID 142453899) is 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide is COCc1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is PPWQNDCCAMEBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrCl2N2O2S/c1-30(2)26(32)17-6-4-16(5-7-17)14-31-18(15-33-3)10-21-22(27)11-20(13-25(21)31)34-19-8-9-23(28)24(29)12-19/h4-13H,14-15H2,1-3H3.
What are the key properties of 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide?
4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 578.36 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-(methoxymethyl)indol-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 142453899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).