4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine

C13H17FN2S — CID 81106711

IUPAC4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine
SMILESCCSc1cc(N)cc2c1ccn2CCCF
InChIInChI=1S/C13H17FN2S/c1-2-17-13-9-10(15)8-12-11(13)4-7-16(12)6-3-5-14/h4,7-9H,2-3,5-6,15H2,1H3
InChIKeyLDLSDHXLAWWPOA-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.70
Rot. Bonds5

About 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine

4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine (PubChem CID 81106711) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine
PubChem CID81106711
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine
SMILESCCSc1cc(N)cc2c1ccn2CCCF
InChIInChI=1S/C13H17FN2S/c1-2-17-13-9-10(15)8-12-11(13)4-7-16(12)6-3-5-14/h4,7-9H,2-3,5-6,15H2,1H3
InChIKeyLDLSDHXLAWWPOA-UHFFFAOYSA-N
XLogP3.70
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine?
The IUPAC name of 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine (CID 81106711) is 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine.
What is the SMILES notation for 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine?
The canonical SMILES for 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine is CCSc1cc(N)cc2c1ccn2CCCF.
What is the InChIKey of 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine?
The InChIKey is LDLSDHXLAWWPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-2-17-13-9-10(15)8-12-11(13)4-7-16(12)6-3-5-14/h4,7-9H,2-3,5-6,15H2,1H3.
What are the key properties of 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine?
4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine has a molecular weight of 252.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-(3-fluoropropyl)indol-6-amine is sourced from PubChem (CID 81106711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).