1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C20H23N3O2S — CID 128846377

IUPAC1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1c(S(=O)(=O)N2CC(C)NCc3ccccc32)c2ccccc2n1C
InChIInChI=1S/C20H23N3O2S/c1-14-13-23(18-10-6-4-8-16(18)12-21-14)26(24,25)20-15(2)22(3)19-11-7-5-9-17(19)20/h4-11,14,21H,12-13H2,1-3H3
InChIKeyHWDANQIAKJCQSU-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.17
Rot. Bonds2

About 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 128846377) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID128846377
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1c(S(=O)(=O)N2CC(C)NCc3ccccc32)c2ccccc2n1C
InChIInChI=1S/C20H23N3O2S/c1-14-13-23(18-10-6-4-8-16(18)12-21-14)26(24,25)20-15(2)22(3)19-11-7-5-9-17(19)20/h4-11,14,21H,12-13H2,1-3H3
InChIKeyHWDANQIAKJCQSU-UHFFFAOYSA-N
XLogP3.17
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 128846377) is 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1c(S(=O)(=O)N2CC(C)NCc3ccccc32)c2ccccc2n1C.
What is the InChIKey of 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is HWDANQIAKJCQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-13-23(18-10-6-4-8-16(18)12-21-14)26(24,25)20-15(2)22(3)19-11-7-5-9-17(19)20/h4-11,14,21H,12-13H2,1-3H3.
What are the key properties of 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 369.49 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 128846377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).