9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C19H22N2S — CID 22720537

IUPAC9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCSc1ccccc1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C19H22N2S/c1-22-19-5-3-2-4-17(19)14-6-7-18-15(12-14)13-16-8-9-20-10-11-21(16)18/h2-7,12,16,20H,8-11,13H2,1H3
InChIKeyKRZLRFPUUYIFRP-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.80
Rot. Bonds2

About 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720537) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720537
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCSc1ccccc1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C19H22N2S/c1-22-19-5-3-2-4-17(19)14-6-7-18-15(12-14)13-16-8-9-20-10-11-21(16)18/h2-7,12,16,20H,8-11,13H2,1H3
InChIKeyKRZLRFPUUYIFRP-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720537) is 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is CSc1ccccc1-c1ccc2c(c1)CC1CCNCCN21.
What is the InChIKey of 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is KRZLRFPUUYIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-22-19-5-3-2-4-17(19)14-6-7-18-15(12-14)13-16-8-9-20-10-11-21(16)18/h2-7,12,16,20H,8-11,13H2,1H3.
What are the key properties of 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 310.47 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).