4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

C19H20ClFN2 — CID 3574598

IUPAC4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(Cl)cc2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C19H20ClFN2/c1-12-10-14(20)11-17-16(4-2-3-9-22)19(23-18(12)17)13-5-7-15(21)8-6-13/h5-8,10-11,23H,2-4,9,22H2,1H3
InChIKeyWMUSNQJLFDFVDW-UHFFFAOYSA-N
MW330.83 g/mol
LogP5.22
Rot. Bonds5

About 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3574598) has the molecular formula C19H20ClFN2 and a molecular weight of 330.83 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3574598
Molecular FormulaC19H20ClFN2
Molecular Weight330.83 g/mol
Exact Mass330.13
IUPAC Name4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(Cl)cc2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C19H20ClFN2/c1-12-10-14(20)11-17-16(4-2-3-9-22)19(23-18(12)17)13-5-7-15(21)8-6-13/h5-8,10-11,23H,2-4,9,22H2,1H3
InChIKeyWMUSNQJLFDFVDW-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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Related Compounds

4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 5165758
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[2-(4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3458945
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-(5-chloro-7-methyl-2-pyridin-2-yl-1H-indol-3-yl)butan-1-amine
CID 3574352
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500746
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (CID 3574598) is 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is Cc1cc(Cl)cc2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12.
What is the InChIKey of 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is WMUSNQJLFDFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2/c1-12-10-14(20)11-17-16(4-2-3-9-22)19(23-18(12)17)13-5-7-15(21)8-6-13/h5-8,10-11,23H,2-4,9,22H2,1H3.
What are the key properties of 4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[5-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-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3574598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).