(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

C20H23FN2O2S — CID 10109955

IUPAC(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1
InChIInChI=1S/C20H23FN2O2S/c1-2-23-11-9-17-18-13-16(7-8-19(18)22-20(17)10-12-23)26(24,25)15-5-3-14(21)4-6-15/h3-8,13,17,20,22H,2,9-12H2,1H3/t17-,20+/m0/s1
InChIKeyKJFWISZWGWNGIM-FXAWDEMLSA-N
MW374.48 g/mol
LogP3.65
Rot. Bonds3

About (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (PubChem CID 10109955) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
PubChem CID10109955
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1
InChIInChI=1S/C20H23FN2O2S/c1-2-23-11-9-17-18-13-16(7-8-19(18)22-20(17)10-12-23)26(24,25)15-5-3-14(21)4-6-15/h3-8,13,17,20,22H,2,9-12H2,1H3/t17-,20+/m0/s1
InChIKeyKJFWISZWGWNGIM-FXAWDEMLSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The IUPAC name of (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (CID 10109955) is (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is CCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1.
What is the InChIKey of (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The InChIKey is KJFWISZWGWNGIM-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-2-23-11-9-17-18-13-16(7-8-19(18)22-20(17)10-12-23)26(24,25)15-5-3-14(21)4-6-15/h3-8,13,17,20,22H,2,9-12H2,1H3/t17-,20+/m0/s1.
What are the key properties of (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole has a molecular weight of 374.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 10109955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).