(5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one

C14H13ClN2OS — CID 129127672

IUPAC(5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one
SMILESC/C1=C(\S)C(=O)NCCn2c1cc1cc(Cl)ccc12
InChIInChI=1S/C14H13ClN2OS/c1-8-12-7-9-6-10(15)2-3-11(9)17(12)5-4-16-14(18)13(8)19/h2-3,6-7,19H,4-5H2,1H3,(H,16,18)/b13-8+
InChIKeyVLYCMDRFDDCRPB-MDWZMJQESA-N
MW292.79 g/mol
LogP3.09
Rot. Bonds

About (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one

(5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one (PubChem CID 129127672) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one.

Molecular Properties

Compound Name(5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one
PubChem CID129127672
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name(5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one
SMILESC/C1=C(\S)C(=O)NCCn2c1cc1cc(Cl)ccc12
InChIInChI=1S/C14H13ClN2OS/c1-8-12-7-9-6-10(15)2-3-11(9)17(12)5-4-16-14(18)13(8)19/h2-3,6-7,19H,4-5H2,1H3,(H,16,18)/b13-8+
InChIKeyVLYCMDRFDDCRPB-MDWZMJQESA-N
XLogP3.09
TPSA34.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one?
The IUPAC name of (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one (CID 129127672) is (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one.
What is the SMILES notation for (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one?
The canonical SMILES for (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one is C/C1=C(\S)C(=O)NCCn2c1cc1cc(Cl)ccc12.
What is the InChIKey of (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one?
The InChIKey is VLYCMDRFDDCRPB-MDWZMJQESA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-8-12-7-9-6-10(15)2-3-11(9)17(12)5-4-16-14(18)13(8)19/h2-3,6-7,19H,4-5H2,1H3,(H,16,18)/b13-8+.
What are the key properties of (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one?
(5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one has a molecular weight of 292.79 g/mol, XLogP of 3.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-9-chloro-6-methyl-5-sulfanyl-2,3-dihydro-1H-[1,4]diazocino[1,8-a]indol-4-one is sourced from PubChem (CID 129127672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).