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

C22H18FN3O2S — CID 170593257

IUPAC(6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESNSc1cc2c(cc1F)CCN2C(=O)C1Cc2ccc(-c3ccccn3)cc2O1
InChIInChI=1S/C22H18FN3O2S/c23-16-9-14-6-8-26(18(14)12-21(16)29-24)22(27)20-11-15-5-4-13(10-19(15)28-20)17-3-1-2-7-25-17/h1-5,7,9-10,12,20H,6,8,11,24H2
InChIKeyYPOSNSPUUJMGBX-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.75
Rot. Bonds3

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

(6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 170593257) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is (6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID170593257
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name(6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESNSc1cc2c(cc1F)CCN2C(=O)C1Cc2ccc(-c3ccccn3)cc2O1
InChIInChI=1S/C22H18FN3O2S/c23-16-9-14-6-8-26(18(14)12-21(16)29-24)22(27)20-11-15-5-4-13(10-19(15)28-20)17-3-1-2-7-25-17/h1-5,7,9-10,12,20H,6,8,11,24H2
InChIKeyYPOSNSPUUJMGBX-UHFFFAOYSA-N
XLogP3.75
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.75
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-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of (6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone (CID 170593257) is (6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for (6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone is NSc1cc2c(cc1F)CCN2C(=O)C1Cc2ccc(-c3ccccn3)cc2O1.
What is the InChIKey of (6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is YPOSNSPUUJMGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-16-9-14-6-8-26(18(14)12-21(16)29-24)22(27)20-11-15-5-4-13(10-19(15)28-20)17-3-1-2-7-25-17/h1-5,7,9-10,12,20H,6,8,11,24H2.
What are the key properties of (6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone?
(6-aminosulfanyl-5-fluoro-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 3.75, 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-2,3-dihydroindol-1-yl)-(6-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 170593257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).