4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

C19H20ClFN2 — CID 5165758

IUPAC4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1c(Cl)ccc2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C19H20ClFN2/c1-12-17(20)10-9-16-15(4-2-3-11-22)19(23-18(12)16)13-5-7-14(21)8-6-13/h5-10,23H,2-4,11,22H2,1H3
InChIKeyXGZAODNFDULYIA-UHFFFAOYSA-N
MW330.83 g/mol
LogP5.22
Rot. Bonds5

About 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 5165758) has the molecular formula C19H20ClFN2 and a molecular weight of 330.83 g/mol. Its IUPAC name is 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID5165758
Molecular FormulaC19H20ClFN2
Molecular Weight330.83 g/mol
Exact Mass330.13
IUPAC Name4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1c(Cl)ccc2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C19H20ClFN2/c1-12-17(20)10-9-16-15(4-2-3-11-22)19(23-18(12)16)13-5-7-14(21)8-6-13/h5-10,23H,2-4,11,22H2,1H3
InChIKeyXGZAODNFDULYIA-UHFFFAOYSA-N
XLogP5.22
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.83
LogP ≤ 55.22
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-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (CID 5165758) is 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is Cc1c(Cl)ccc2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12.
What is the InChIKey of 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is XGZAODNFDULYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2/c1-12-17(20)10-9-16-15(4-2-3-11-22)19(23-18(12)16)13-5-7-14(21)8-6-13/h5-10,23H,2-4,11,22H2,1H3.
What are the key properties of 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 330.83 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5165758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).