2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane

C21H31FN2O2S — CID 145093366

IUPAC2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane
SMILESCCN(CC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CCSF.COC
InChIInChI=1S/C19H25FN2OS.C2H6O/c1-3-21(4-2)19(23)15-9-7-11-17-18(15)14-8-5-6-10-16(14)22(17)12-13-24-20;1-3-2/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3;1-2H3/t15-;/m0./s1
InChIKeyKACUNLGOZUAHNL-RSAXXLAASA-N
MW394.56 g/mol
LogP4.81
Rot. Bonds6

About 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane

2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane (PubChem CID 145093366) has the molecular formula C21H31FN2O2S and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane.

Molecular Properties

Compound Name2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane
PubChem CID145093366
Molecular FormulaC21H31FN2O2S
Molecular Weight394.56 g/mol
Exact Mass394.21
IUPAC Name2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane
SMILESCCN(CC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CCSF.COC
InChIInChI=1S/C19H25FN2OS.C2H6O/c1-3-21(4-2)19(23)15-9-7-11-17-18(15)14-8-5-6-10-16(14)22(17)12-13-24-20;1-3-2/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3;1-2H3/t15-;/m0./s1
InChIKeyKACUNLGOZUAHNL-RSAXXLAASA-N
XLogP4.81
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57397041
6-ethoxy-N,N-diethyl-9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57395887
N,N-diethyl-6-fluoro-9-(2-(18F)fluoroethyl)-7-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57395968
N,N-diethyl-9-(2-hydroxyethyl)-2-methyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 66679181
ethane;1-(9-ethyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 91537262
[9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazol-4-yl]-piperidin-1-ylmethanone
CID 57392496
9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 66679594
(4R)-9-methyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 129405918
1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
CID 165018573
N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
CID 71580386
5-ethyl-9-(2-fluoroethyl)-4-pent-1-en-2-yl-1,2,3,4-tetrahydrocarbazole
CID 146357696
9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 167090949

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane?
The IUPAC name of 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane (CID 145093366) is 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane.
What is the SMILES notation for 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane?
The canonical SMILES for 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane is CCN(CC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CCSF.COC.
What is the InChIKey of 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane?
The InChIKey is KACUNLGOZUAHNL-RSAXXLAASA-N. The full InChI is InChI=1S/C19H25FN2OS.C2H6O/c1-3-21(4-2)19(23)15-9-7-11-17-18(15)14-8-5-6-10-16(14)22(17)12-13-24-20;1-3-2/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3;1-2H3/t15-;/m0./s1.
What are the key properties of 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane?
2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane has a molecular weight of 394.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane is sourced from PubChem (CID 145093366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).