4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid

C31H25BrN2O4S — CID 135358553

IUPAC4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Oc5ccccc5)cc4)cc32)cc1
InChIInChI=1S/C31H25BrN2O4S/c1-33(2)30(35)21-10-8-20(9-11-21)19-34-28-17-25(16-27(32)26(28)18-29(34)31(36)37)39-24-14-12-23(13-15-24)38-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3,(H,36,37)
InChIKeyBFHGATSDXRTCIG-UHFFFAOYSA-N
MW601.52 g/mol
LogP7.80
Rot. Bonds8

About 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid

4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid (PubChem CID 135358553) has the molecular formula C31H25BrN2O4S and a molecular weight of 601.52 g/mol. Its IUPAC name is 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
PubChem CID135358553
Molecular FormulaC31H25BrN2O4S
Molecular Weight601.52 g/mol
Exact Mass600.07
IUPAC Name4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Oc5ccccc5)cc4)cc32)cc1
InChIInChI=1S/C31H25BrN2O4S/c1-33(2)30(35)21-10-8-20(9-11-21)19-34-28-17-25(16-27(32)26(28)18-29(34)31(36)37)39-24-14-12-23(13-15-24)38-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3,(H,36,37)
InChIKeyBFHGATSDXRTCIG-UHFFFAOYSA-N
XLogP7.80
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid (CID 135358553) is 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid is CN(C)C(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Oc5ccccc5)cc4)cc32)cc1.
What is the InChIKey of 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
The InChIKey is BFHGATSDXRTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN2O4S/c1-33(2)30(35)21-10-8-20(9-11-21)19-34-28-17-25(16-27(32)26(28)18-29(34)31(36)37)39-24-14-12-23(13-15-24)38-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3,(H,36,37).
What are the key properties of 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid has a molecular weight of 601.52 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid is sourced from PubChem (CID 135358553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).