3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide

C25H34FN3O3S — CID 142026662

IUPAC3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide
SMILESCNS(=O)(=O)c1ccco1.[H]/N=C1\CC2c3cc(C)c(F)cc3CCC2N1CC1CCCCC1
InChIInChI=1S/C20H27FN2.C5H7NO3S/c1-13-9-16-15(10-18(13)21)7-8-19-17(16)11-20(22)23(19)12-14-5-3-2-4-6-14;1-6-10(7,8)5-3-2-4-9-5/h9-10,14,17,19,22H,2-8,11-12H2,1H3;2-4,6H,1H3/b22-20+;
InChIKeyOMYUUXLUMYIZRL-QPNALZDCSA-N
MW475.63 g/mol
LogP4.98
Rot. Bonds4

About 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide

3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide (PubChem CID 142026662) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide
PubChem CID142026662
Molecular FormulaC25H34FN3O3S
Molecular Weight475.63 g/mol
Exact Mass475.23
IUPAC Name3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide
SMILESCNS(=O)(=O)c1ccco1.[H]/N=C1\CC2c3cc(C)c(F)cc3CCC2N1CC1CCCCC1
InChIInChI=1S/C20H27FN2.C5H7NO3S/c1-13-9-16-15(10-18(13)21)7-8-19-17(16)11-20(22)23(19)12-14-5-3-2-4-6-14;1-6-10(7,8)5-3-2-4-9-5/h9-10,14,17,19,22H,2-8,11-12H2,1H3;2-4,6H,1H3/b22-20+;
InChIKeyOMYUUXLUMYIZRL-QPNALZDCSA-N
XLogP4.98
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide?
The IUPAC name of 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide (CID 142026662) is 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide.
What is the SMILES notation for 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide?
The canonical SMILES for 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide is CNS(=O)(=O)c1ccco1.[H]/N=C1\CC2c3cc(C)c(F)cc3CCC2N1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide?
The InChIKey is OMYUUXLUMYIZRL-QPNALZDCSA-N. The full InChI is InChI=1S/C20H27FN2.C5H7NO3S/c1-13-9-16-15(10-18(13)21)7-8-19-17(16)11-20(22)23(19)12-14-5-3-2-4-6-14;1-6-10(7,8)5-3-2-4-9-5/h9-10,14,17,19,22H,2-8,11-12H2,1H3;2-4,6H,1H3/b22-20+;.
What are the key properties of 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide?
3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide has a molecular weight of 475.63 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide is sourced from PubChem (CID 142026662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).