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

C19H20ClFN2 — CID 5013299

IUPAC4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3ccc(F)cc3Cl)c(CCCCN)c2c1
InChIInChI=1S/C19H20ClFN2/c1-12-5-8-18-16(10-12)14(4-2-3-9-22)19(23-18)15-7-6-13(21)11-17(15)20/h5-8,10-11,23H,2-4,9,22H2,1H3
InChIKeyXAYGILRUYSLONB-UHFFFAOYSA-N
MW330.83 g/mol
LogP5.22
Rot. Bonds5

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

4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 5013299) has the molecular formula C19H20ClFN2 and a molecular weight of 330.83 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID5013299
Molecular FormulaC19H20ClFN2
Molecular Weight330.83 g/mol
Exact Mass330.13
IUPAC Name4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3ccc(F)cc3Cl)c(CCCCN)c2c1
InChIInChI=1S/C19H20ClFN2/c1-12-5-8-18-16(10-12)14(4-2-3-9-22)19(23-18)15-7-6-13(21)11-17(15)20/h5-8,10-11,23H,2-4,9,22H2,1H3
InChIKeyXAYGILRUYSLONB-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

3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
CID 4039429
4-[2-(2-chloro-4-fluorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4532381
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[2-(2-chloro-4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217375
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
CID 4022395
4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4309280
4-[7-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3622916
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine (CID 5013299) is 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine is Cc1ccc2[nH]c(-c3ccc(F)cc3Cl)c(CCCCN)c2c1.
What is the InChIKey of 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is XAYGILRUYSLONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2/c1-12-5-8-18-16(10-12)14(4-2-3-9-22)19(23-18)15-7-6-13(21)11-17(15)20/h5-8,10-11,23H,2-4,9,22H2,1H3.
What are the key properties of 4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(2-chloro-4-fluorophenyl)-5-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-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5013299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).