4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

C20H22F2N2 — CID 3985960

IUPAC4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2c(CCCCN)c(-c3ccc(F)cc3F)[nH]c2c1C
InChIInChI=1S/C20H22F2N2/c1-12-6-8-16-15(5-3-4-10-23)20(24-19(16)13(12)2)17-9-7-14(21)11-18(17)22/h6-9,11,24H,3-5,10,23H2,1-2H3
InChIKeyURXPWRSWYCQNTB-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.01
Rot. Bonds5

About 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3985960) has the molecular formula C20H22F2N2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
PubChem CID3985960
Molecular FormulaC20H22F2N2
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2c(CCCCN)c(-c3ccc(F)cc3F)[nH]c2c1C
InChIInChI=1S/C20H22F2N2/c1-12-6-8-16-15(5-3-4-10-23)20(24-19(16)13(12)2)17-9-7-14(21)11-18(17)22/h6-9,11,24H,3-5,10,23H2,1-2H3
InChIKeyURXPWRSWYCQNTB-UHFFFAOYSA-N
XLogP5.01
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (CID 3985960) is 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is Cc1ccc2c(CCCCN)c(-c3ccc(F)cc3F)[nH]c2c1C.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is URXPWRSWYCQNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2/c1-12-6-8-16-15(5-3-4-10-23)20(24-19(16)13(12)2)17-9-7-14(21)11-18(17)22/h6-9,11,24H,3-5,10,23H2,1-2H3.
What are the key properties of 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 328.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3985960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).