(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone

C23H20FN3O2S — CID 170593342

IUPAC(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCC1Cc2cc(F)c(SN)cc2N1C(=O)C1Cc2cc(-c3ccccn3)ccc2O1
InChIInChI=1S/C23H20FN3O2S/c1-13-8-15-10-17(24)22(30-25)12-19(15)27(13)23(28)21-11-16-9-14(5-6-20(16)29-21)18-4-2-3-7-26-18/h2-7,9-10,12-13,21H,8,11,25H2,1H3
InChIKeyQRRSSGNUOFHZKV-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.13
Rot. Bonds3

About (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone

(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 170593342) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID170593342
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCC1Cc2cc(F)c(SN)cc2N1C(=O)C1Cc2cc(-c3ccccn3)ccc2O1
InChIInChI=1S/C23H20FN3O2S/c1-13-8-15-10-17(24)22(30-25)12-19(15)27(13)23(28)21-11-16-9-14(5-6-20(16)29-21)18-4-2-3-7-26-18/h2-7,9-10,12-13,21H,8,11,25H2,1H3
InChIKeyQRRSSGNUOFHZKV-UHFFFAOYSA-N
XLogP4.13
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone (CID 170593342) is (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone is CC1Cc2cc(F)c(SN)cc2N1C(=O)C1Cc2cc(-c3ccccn3)ccc2O1.
What is the InChIKey of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is QRRSSGNUOFHZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-13-8-15-10-17(24)22(30-25)12-19(15)27(13)23(28)21-11-16-9-14(5-6-20(16)29-21)18-4-2-3-7-26-18/h2-7,9-10,12-13,21H,8,11,25H2,1H3.
What are the key properties of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 421.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-(5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 170593342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).