6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine

C23H22FN3O2S — CID 170593304

IUPAC6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine
SMILESCC1Cc2cc(F)c(SN)cc2N1C=O.c1ccc(-c2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C13H11NO.C10H11FN2OS/c1-2-7-14-12(3-1)10-4-5-13-11(9-10)6-8-15-13;1-6-2-7-3-8(11)10(15-12)4-9(7)13(6)5-14/h1-5,7,9H,6,8H2;3-6H,2,12H2,1H3
InChIKeySYWNSJDMBANTOG-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.38
Rot. Bonds3

About 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine

6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine (PubChem CID 170593304) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine.

Molecular Properties

Compound Name6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine
PubChem CID170593304
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine
SMILESCC1Cc2cc(F)c(SN)cc2N1C=O.c1ccc(-c2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C13H11NO.C10H11FN2OS/c1-2-7-14-12(3-1)10-4-5-13-11(9-10)6-8-15-13;1-6-2-7-3-8(11)10(15-12)4-9(7)13(6)5-14/h1-5,7,9H,6,8H2;3-6H,2,12H2,1H3
InChIKeySYWNSJDMBANTOG-UHFFFAOYSA-N
XLogP4.38
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)pyridine;ethane;N'-[(5-fluoro-1-formyl-2-methyl-2,3-dihydroindol-6-yl)sulfinyl]-N,N-dimethylmethanimidamide
CID 177026649
6-pyridin-2-yl-3,4-dihydro-2H-chromen-3-amine;dihydrochloride
CID 146450870
2-fluoro-5-pyridin-2-ylbenzaldehyde
CID 63680969
3-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpyridine
CID 122202103
2-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylphenyl)imidazole
CID 58947269
2-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)benzaldehyde
CID 114076490
(3S)-3-amino-6-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxy-3,4-dihydroquinolin-2-one
CID 68783474
(2S)-5-fluoro-2-methyl-1-[1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 178151811
1-[4-(2,3-dihydro-1-benzofuran-5-yl)pyrimidin-2-yl]propan-2-amine
CID 116897942
(2S,3R)-5-fluoro-2,3-dimethyl-1-[(2R)-5-pyridin-2-yl-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170335992
N-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 110866632
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 71898130

Frequently Asked Questions

What is the IUPAC name of 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine?
The IUPAC name of 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine (CID 170593304) is 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine.
What is the SMILES notation for 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine?
The canonical SMILES for 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine is CC1Cc2cc(F)c(SN)cc2N1C=O.c1ccc(-c2ccc3c(c2)CCO3)nc1.
What is the InChIKey of 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine?
The InChIKey is SYWNSJDMBANTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO.C10H11FN2OS/c1-2-7-14-12(3-1)10-4-5-13-11(9-10)6-8-15-13;1-6-2-7-3-8(11)10(15-12)4-9(7)13(6)5-14/h1-5,7,9H,6,8H2;3-6H,2,12H2,1H3.
What are the key properties of 6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine?
6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine has a molecular weight of 423.51 g/mol, XLogP of 4.38, 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-dihydroindole-1-carbaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)pyridine is sourced from PubChem (CID 170593304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).