(3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C19H16ClFN2O — CID 102022295

IUPAC(3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESFc1ccc2c([C@@H]3Nc4c(Cl)cccc4[C@H]4OCC[C@H]43)c[nH]c2c1
InChIInChI=1S/C19H16ClFN2O/c20-15-3-1-2-12-18(15)23-17(13-6-7-24-19(12)13)14-9-22-16-8-10(21)4-5-11(14)16/h1-5,8-9,13,17,19,22-23H,6-7H2/t13-,17+,19+/m0/s1
InChIKeyWSXOSDQIEQIYAA-BOFPYLFWSA-N
MW342.80 g/mol
LogP5.20
Rot. Bonds1

About (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 102022295) has the molecular formula C19H16ClFN2O and a molecular weight of 342.80 g/mol. Its IUPAC name is (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID102022295
Molecular FormulaC19H16ClFN2O
Molecular Weight342.80 g/mol
Exact Mass342.09
IUPAC Name(3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESFc1ccc2c([C@@H]3Nc4c(Cl)cccc4[C@H]4OCC[C@H]43)c[nH]c2c1
InChIInChI=1S/C19H16ClFN2O/c20-15-3-1-2-12-18(15)23-17(13-6-7-24-19(12)13)14-9-22-16-8-10(21)4-5-11(14)16/h1-5,8-9,13,17,19,22-23H,6-7H2/t13-,17+,19+/m0/s1
InChIKeyWSXOSDQIEQIYAA-BOFPYLFWSA-N
XLogP5.20
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.80
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 102022295) is (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is Fc1ccc2c([C@@H]3Nc4c(Cl)cccc4[C@H]4OCC[C@H]43)c[nH]c2c1.
What is the InChIKey of (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is WSXOSDQIEQIYAA-BOFPYLFWSA-N. The full InChI is InChI=1S/C19H16ClFN2O/c20-15-3-1-2-12-18(15)23-17(13-6-7-24-19(12)13)14-9-22-16-8-10(21)4-5-11(14)16/h1-5,8-9,13,17,19,22-23H,6-7H2/t13-,17+,19+/m0/s1.
What are the key properties of (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 342.80 g/mol, XLogP of 5.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-6-chloro-4-(6-fluoro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 102022295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).