4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine

C17H18F2N2S — CID 4678903

IUPAC4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccsc1-c1[nH]c2c(F)cc(F)cc2c1CCCCN
InChIInChI=1S/C17H18F2N2S/c1-10-5-7-22-17(10)16-12(4-2-3-6-20)13-8-11(18)9-14(19)15(13)21-16/h5,7-9,21H,2-4,6,20H2,1H3
InChIKeyLDVAEUHKTWIFJX-UHFFFAOYSA-N
MW320.41 g/mol
LogP4.76
Rot. Bonds5

About 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine

4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4678903) has the molecular formula C17H18F2N2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID4678903
Molecular FormulaC17H18F2N2S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccsc1-c1[nH]c2c(F)cc(F)cc2c1CCCCN
InChIInChI=1S/C17H18F2N2S/c1-10-5-7-22-17(10)16-12(4-2-3-6-20)13-8-11(18)9-14(19)15(13)21-16/h5,7-9,21H,2-4,6,20H2,1H3
InChIKeyLDVAEUHKTWIFJX-UHFFFAOYSA-N
XLogP4.76
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-(5,7-difluoro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3992198
4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 4589874
4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
CID 3667584
4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3985960
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[2-(4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3458945
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225

Frequently Asked Questions

What is the IUPAC name of 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (CID 4678903) is 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is Cc1ccsc1-c1[nH]c2c(F)cc(F)cc2c1CCCCN.
What is the InChIKey of 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is LDVAEUHKTWIFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2S/c1-10-5-7-22-17(10)16-12(4-2-3-6-20)13-8-11(18)9-14(19)15(13)21-16/h5,7-9,21H,2-4,6,20H2,1H3.
What are the key properties of 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 320.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4678903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).