5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid

C20H24BrNO4S — CID 67532026

IUPAC5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid
SMILESCCOC(=O)c1cc(Br)cc2c(C3CCSC(C(C)C)C3)cn(C(=O)O)c12
InChIInChI=1S/C20H24BrNO4S/c1-4-26-19(23)15-9-13(21)8-14-16(10-22(18(14)15)20(24)25)12-5-6-27-17(7-12)11(2)3/h8-12,17H,4-7H2,1-3H3,(H,24,25)
InChIKeySNVNEGPFCIJWBI-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.74
Rot. Bonds4

About 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid

5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid (PubChem CID 67532026) has the molecular formula C20H24BrNO4S and a molecular weight of 454.39 g/mol. Its IUPAC name is 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid
PubChem CID67532026
Molecular FormulaC20H24BrNO4S
Molecular Weight454.39 g/mol
Exact Mass453.06
IUPAC Name5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid
SMILESCCOC(=O)c1cc(Br)cc2c(C3CCSC(C(C)C)C3)cn(C(=O)O)c12
InChIInChI=1S/C20H24BrNO4S/c1-4-26-19(23)15-9-13(21)8-14-16(10-22(18(14)15)20(24)25)12-5-6-27-17(7-12)11(2)3/h8-12,17H,4-7H2,1-3H3,(H,24,25)
InChIKeySNVNEGPFCIJWBI-UHFFFAOYSA-N
XLogP5.74
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid?
The IUPAC name of 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid (CID 67532026) is 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid.
What is the SMILES notation for 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid?
The canonical SMILES for 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid is CCOC(=O)c1cc(Br)cc2c(C3CCSC(C(C)C)C3)cn(C(=O)O)c12.
What is the InChIKey of 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid?
The InChIKey is SNVNEGPFCIJWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4S/c1-4-26-19(23)15-9-13(21)8-14-16(10-22(18(14)15)20(24)25)12-5-6-27-17(7-12)11(2)3/h8-12,17H,4-7H2,1-3H3,(H,24,25).
What are the key properties of 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid?
5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid has a molecular weight of 454.39 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-ethoxycarbonyl-3-(2-propan-2-ylthian-4-yl)indole-1-carboxylic acid is sourced from PubChem (CID 67532026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).