5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid

C13H13BrN2O5S — CID 10249724

IUPAC5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H13BrN2O5S/c14-8-1-2-10-9(7-8)12(11(15-10)13(17)18)22(19,20)16-3-5-21-6-4-16/h1-2,7,15H,3-6H2,(H,17,18)
InChIKeyBPGZDJWEJKLGMT-UHFFFAOYSA-N
MW389.23 g/mol
LogP1.65
Rot. Bonds3

About 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid

5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid (PubChem CID 10249724) has the molecular formula C13H13BrN2O5S and a molecular weight of 389.23 g/mol. Its IUPAC name is 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid
PubChem CID10249724
Molecular FormulaC13H13BrN2O5S
Molecular Weight389.23 g/mol
Exact Mass387.97
IUPAC Name5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H13BrN2O5S/c14-8-1-2-10-9(7-8)12(11(15-10)13(17)18)22(19,20)16-3-5-21-6-4-16/h1-2,7,15H,3-6H2,(H,17,18)
InChIKeyBPGZDJWEJKLGMT-UHFFFAOYSA-N
XLogP1.65
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-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-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid (CID 10249724) is 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid?
The InChIKey is BPGZDJWEJKLGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5S/c14-8-1-2-10-9(7-8)12(11(15-10)13(17)18)22(19,20)16-3-5-21-6-4-16/h1-2,7,15H,3-6H2,(H,17,18).
What are the key properties of 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid?
5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid has a molecular weight of 389.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-morpholin-4-ylsulfonyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10249724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).