1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid

C18H18BrNO4S — CID 70824616

IUPAC1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid
SMILESCCCc1cccc2c1N(S(=O)(=O)c1ccc(Br)cc1)CC2C(=O)O
InChIInChI=1S/C18H18BrNO4S/c1-2-4-12-5-3-6-15-16(18(21)22)11-20(17(12)15)25(23,24)14-9-7-13(19)8-10-14/h3,5-10,16H,2,4,11H2,1H3,(H,21,22)
InChIKeyGLSIPMJDMOSAET-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.78
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid

1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 70824616) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID70824616
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid
SMILESCCCc1cccc2c1N(S(=O)(=O)c1ccc(Br)cc1)CC2C(=O)O
InChIInChI=1S/C18H18BrNO4S/c1-2-4-12-5-3-6-15-16(18(21)22)11-20(17(12)15)25(23,24)14-9-7-13(19)8-10-14/h3,5-10,16H,2,4,11H2,1H3,(H,21,22)
InChIKeyGLSIPMJDMOSAET-UHFFFAOYSA-N
XLogP3.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid (CID 70824616) is 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid is CCCc1cccc2c1N(S(=O)(=O)c1ccc(Br)cc1)CC2C(=O)O.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is GLSIPMJDMOSAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-2-4-12-5-3-6-15-16(18(21)22)11-20(17(12)15)25(23,24)14-9-7-13(19)8-10-14/h3,5-10,16H,2,4,11H2,1H3,(H,21,22).
What are the key properties of 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid?
1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 424.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-7-propyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 70824616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).