1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

C25H23N3O4S — CID 69055668

IUPAC1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(N4CCN(C(=O)O)Cc5ccccc54)cc32)cc1
InChIInChI=1S/C25H23N3O4S/c1-18-6-10-22(11-7-18)33(31,32)28-13-12-19-8-9-21(16-24(19)28)27-15-14-26(25(29)30)17-20-4-2-3-5-23(20)27/h2-13,16H,14-15,17H2,1H3,(H,29,30)
InChIKeyCZEXTOKMTMNXNQ-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.82
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (PubChem CID 69055668) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
PubChem CID69055668
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(N4CCN(C(=O)O)Cc5ccccc54)cc32)cc1
InChIInChI=1S/C25H23N3O4S/c1-18-6-10-22(11-7-18)33(31,32)28-13-12-19-8-9-21(16-24(19)28)27-15-14-26(25(29)30)17-20-4-2-3-5-23(20)27/h2-13,16H,14-15,17H2,1H3,(H,29,30)
InChIKeyCZEXTOKMTMNXNQ-UHFFFAOYSA-N
XLogP4.82
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (CID 69055668) is 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3ccc(N4CCN(C(=O)O)Cc5ccccc54)cc32)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The InChIKey is CZEXTOKMTMNXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-18-6-10-22(11-7-18)33(31,32)28-13-12-19-8-9-21(16-24(19)28)27-15-14-26(25(29)30)17-20-4-2-3-5-23(20)27/h2-13,16H,14-15,17H2,1H3,(H,29,30).
What are the key properties of 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylindol-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is sourced from PubChem (CID 69055668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).