6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine

C23H22FN3OS — CID 170593330

IUPAC6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine
SMILESFc1cccnc1-c1ccc2c(c1)CCC2.NSc1ccc2c(c1)N(C=O)CC2
InChIInChI=1S/C14H12FN.C9H10N2OS/c15-13-5-2-8-16-14(13)12-7-6-10-3-1-4-11(10)9-12;10-13-8-2-1-7-3-4-11(6-12)9(7)5-8/h2,5-9H,1,3-4H2;1-2,5-6H,3-4,10H2
InChIKeyCGXPVCUDRZRYPM-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.55
Rot. Bonds3

About 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine

6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine (PubChem CID 170593330) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine.

Molecular Properties

Compound Name6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine
PubChem CID170593330
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine
SMILESFc1cccnc1-c1ccc2c(c1)CCC2.NSc1ccc2c(c1)N(C=O)CC2
InChIInChI=1S/C14H12FN.C9H10N2OS/c15-13-5-2-8-16-14(13)12-7-6-10-3-1-4-11(10)9-12;10-13-8-2-1-7-3-4-11(6-12)9(7)5-8/h2,5-9H,1,3-4H2;1-2,5-6H,3-4,10H2
InChIKeyCGXPVCUDRZRYPM-UHFFFAOYSA-N
XLogP4.55
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine?
The IUPAC name of 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine (CID 170593330) is 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine.
What is the SMILES notation for 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine?
The canonical SMILES for 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine is Fc1cccnc1-c1ccc2c(c1)CCC2.NSc1ccc2c(c1)N(C=O)CC2.
What is the InChIKey of 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine?
The InChIKey is CGXPVCUDRZRYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN.C9H10N2OS/c15-13-5-2-8-16-14(13)12-7-6-10-3-1-4-11(10)9-12;10-13-8-2-1-7-3-4-11(6-12)9(7)5-8/h2,5-9H,1,3-4H2;1-2,5-6H,3-4,10H2.
What are the key properties of 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine?
6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine has a molecular weight of 407.51 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminosulfanyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1H-inden-5-yl)-3-fluoropyridine is sourced from PubChem (CID 170593330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).