3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine

C23H25FN2OS2 — CID 142928044

IUPAC3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine
SMILESC=S(C)(=O)Nc1cccc2c(C(CC)(CC)c3cc4cc(F)ccc4s3)c[nH]c12
InChIInChI=1S/C23H25FN2OS2/c1-5-23(6-2,21-13-15-12-16(24)10-11-20(15)28-21)18-14-25-22-17(18)8-7-9-19(22)26-29(3,4)27/h7-14,25H,3,5-6H2,1-2,4H3,(H,26,27)
InChIKeyNRTTUOSLTIPWSA-UHFFFAOYSA-N
MW428.60 g/mol
LogP6.30
Rot. Bonds6

About 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine

3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine (PubChem CID 142928044) has the molecular formula C23H25FN2OS2 and a molecular weight of 428.60 g/mol. Its IUPAC name is 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine.

Molecular Properties

Compound Name3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine
PubChem CID142928044
Molecular FormulaC23H25FN2OS2
Molecular Weight428.60 g/mol
Exact Mass428.14
IUPAC Name3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine
SMILESC=S(C)(=O)Nc1cccc2c(C(CC)(CC)c3cc4cc(F)ccc4s3)c[nH]c12
InChIInChI=1S/C23H25FN2OS2/c1-5-23(6-2,21-13-15-12-16(24)10-11-20(15)28-21)18-14-25-22-17(18)8-7-9-19(22)26-29(3,4)27/h7-14,25H,3,5-6H2,1-2,4H3,(H,26,27)
InChIKeyNRTTUOSLTIPWSA-UHFFFAOYSA-N
XLogP6.30
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine?
The IUPAC name of 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine (CID 142928044) is 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine.
What is the SMILES notation for 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine?
The canonical SMILES for 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine is C=S(C)(=O)Nc1cccc2c(C(CC)(CC)c3cc4cc(F)ccc4s3)c[nH]c12.
What is the InChIKey of 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine?
The InChIKey is NRTTUOSLTIPWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2OS2/c1-5-23(6-2,21-13-15-12-16(24)10-11-20(15)28-21)18-14-25-22-17(18)8-7-9-19(22)26-29(3,4)27/h7-14,25H,3,5-6H2,1-2,4H3,(H,26,27).
What are the key properties of 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine?
3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine has a molecular weight of 428.60 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-fluoro-1-benzothiophen-2-yl)pentan-3-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-indol-7-amine is sourced from PubChem (CID 142928044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).