N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide

C18H21FN2O3S — CID 113203737

IUPACN-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
SMILESCN(C(=O)C1CCc2[nH]c3ccc(F)cc3c2C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21FN2O3S/c1-21(13-6-7-25(23,24)10-13)18(22)11-2-4-16-14(8-11)15-9-12(19)3-5-17(15)20-16/h3,5,9,11,13,20H,2,4,6-8,10H2,1H3
InChIKeyYGOIUESEILIFEE-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.06
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide (PubChem CID 113203737) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
PubChem CID113203737
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
SMILESCN(C(=O)C1CCc2[nH]c3ccc(F)cc3c2C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21FN2O3S/c1-21(13-6-7-25(23,24)10-13)18(22)11-2-4-16-14(8-11)15-9-12(19)3-5-17(15)20-16/h3,5,9,11,13,20H,2,4,6-8,10H2,1H3
InChIKeyYGOIUESEILIFEE-UHFFFAOYSA-N
XLogP2.06
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 25397465
N-cycloheptyl-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203757
N-butyl-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203690
6-fluoro-N-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203795
6-chloro-N-(1,1-dioxothiolan-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203868
2-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110355714
N-(3-aminophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 84612984
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
1-cyclopropyl-3-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)urea
CID 113096809
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
N,N-dipropyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203605
N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2,2-dimethylpropanamide
CID 113096752

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide (CID 113203737) is N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide is CN(C(=O)C1CCc2[nH]c3ccc(F)cc3c2C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The InChIKey is YGOIUESEILIFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-21(13-6-7-25(23,24)10-13)18(22)11-2-4-16-14(8-11)15-9-12(19)3-5-17(15)20-16/h3,5,9,11,13,20H,2,4,6-8,10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide has a molecular weight of 364.44 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide is sourced from PubChem (CID 113203737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).