4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine

C18H15F3N2 — CID 154961012

IUPAC4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
SMILESC=C(N)CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C18H15F3N2/c1-10(22)2-7-14-15-8-13(20)9-16(21)18(15)23-17(14)11-3-5-12(19)6-4-11/h3-6,8-9,23H,1-2,7,22H2
InChIKeyKKNHZIGLVHVWJN-UHFFFAOYSA-N
MW316.33 g/mol
LogP4.66
Rot. Bonds4

About 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine

4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine (PubChem CID 154961012) has the molecular formula C18H15F3N2 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine.

Molecular Properties

Compound Name4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
PubChem CID154961012
Molecular FormulaC18H15F3N2
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
SMILESC=C(N)CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C18H15F3N2/c1-10(22)2-7-14-15-8-13(20)9-16(21)18(15)23-17(14)11-3-5-12(19)6-4-11/h3-6,8-9,23H,1-2,7,22H2
InChIKeyKKNHZIGLVHVWJN-UHFFFAOYSA-N
XLogP4.66
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine?
The IUPAC name of 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine (CID 154961012) is 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine.
What is the SMILES notation for 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine?
The canonical SMILES for 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine is C=C(N)CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine?
The InChIKey is KKNHZIGLVHVWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2/c1-10(22)2-7-14-15-8-13(20)9-16(21)18(15)23-17(14)11-3-5-12(19)6-4-11/h3-6,8-9,23H,1-2,7,22H2.
What are the key properties of 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine?
4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine has a molecular weight of 316.33 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine is sourced from PubChem (CID 154961012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).