[(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate

C19H23F3N2O6S — CID 101433395

IUPAC[(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@]12c3ccccc3N(S(=O)(=O)C(F)(F)F)[C@H]1CC(=O)C[C@H]2OC
InChIInChI=1S/C19H23F3N2O6S/c1-4-23(5-2)17(26)30-18-13-8-6-7-9-14(13)24(31(27,28)19(20,21)22)15(18)10-12(25)11-16(18)29-3/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16+,18+/m0/s1
InChIKeyXAIPHBHXCRYHDE-LZLYRXPVSA-N
MW464.46 g/mol
LogP2.78
Rot. Bonds5

About [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate

[(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate (PubChem CID 101433395) has the molecular formula C19H23F3N2O6S and a molecular weight of 464.46 g/mol. Its IUPAC name is [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate
PubChem CID101433395
Molecular FormulaC19H23F3N2O6S
Molecular Weight464.46 g/mol
Exact Mass464.12
IUPAC Name[(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@]12c3ccccc3N(S(=O)(=O)C(F)(F)F)[C@H]1CC(=O)C[C@H]2OC
InChIInChI=1S/C19H23F3N2O6S/c1-4-23(5-2)17(26)30-18-13-8-6-7-9-14(13)24(31(27,28)19(20,21)22)15(18)10-12(25)11-16(18)29-3/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16+,18+/m0/s1
InChIKeyXAIPHBHXCRYHDE-LZLYRXPVSA-N
XLogP2.78
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139072128
methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate
CID 100943226
benzyl-[6,7-dimethoxy-2-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 23283147
[(1S,6R)-6-(benzenesulfonyl)-6-fluoro-3,4-dimethylcyclohex-3-en-1-yl] N,N-diethylcarbamate
CID 11090272
1-[ethyl(2-methoxyethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61447430
[9-(diethylcarbamoyloxymethyl)fluoren-9-yl]methyl N,N-diethylcarbamate
CID 118272526
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
CID 10950243
(2S)-2-(methoxymethyl)-1-methyl-2,3-dihydroindole
CID 58765416
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
(2S)-1-(dipropylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 154745822
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate
CID 121427026

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate?
The IUPAC name of [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate (CID 101433395) is [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate?
The canonical SMILES for [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate is CCN(CC)C(=O)O[C@]12c3ccccc3N(S(=O)(=O)C(F)(F)F)[C@H]1CC(=O)C[C@H]2OC.
What is the InChIKey of [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate?
The InChIKey is XAIPHBHXCRYHDE-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H23F3N2O6S/c1-4-23(5-2)17(26)30-18-13-8-6-7-9-14(13)24(31(27,28)19(20,21)22)15(18)10-12(25)11-16(18)29-3/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16+,18+/m0/s1.
What are the key properties of [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate?
[(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate has a molecular weight of 464.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate is sourced from PubChem (CID 101433395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).