4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine

C18H18Cl2N2 — CID 3460456

IUPAC4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
SMILESNCCCCc1c(-c2ccccc2)[nH]c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C18H18Cl2N2/c19-13-10-15-14(8-4-5-9-21)17(12-6-2-1-3-7-12)22-18(15)16(20)11-13/h1-3,6-7,10-11,22H,4-5,8-9,21H2
InChIKeyOHPFRWIHXVAPEK-UHFFFAOYSA-N
MW333.26 g/mol
LogP5.42
Rot. Bonds5

About 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine

4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine (PubChem CID 3460456) has the molecular formula C18H18Cl2N2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine.

Molecular Properties

Compound Name4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
PubChem CID3460456
Molecular FormulaC18H18Cl2N2
Molecular Weight333.26 g/mol
Exact Mass332.08
IUPAC Name4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
SMILESNCCCCc1c(-c2ccccc2)[nH]c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C18H18Cl2N2/c19-13-10-15-14(8-4-5-9-21)17(12-6-2-1-3-7-12)22-18(15)16(20)11-13/h1-3,6-7,10-11,22H,4-5,8-9,21H2
InChIKeyOHPFRWIHXVAPEK-UHFFFAOYSA-N
XLogP5.42
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 55.42
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-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[5,7-dichloro-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4222400
4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5217374
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-(5-chloro-7-methyl-2-pyridin-2-yl-1H-indol-3-yl)butan-1-amine
CID 3574352
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3919387
4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5214084
4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
CID 4574426

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine?
The IUPAC name of 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine (CID 3460456) is 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine.
What is the SMILES notation for 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine?
The canonical SMILES for 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine is NCCCCc1c(-c2ccccc2)[nH]c2c(Cl)cc(Cl)cc12.
What is the InChIKey of 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine?
The InChIKey is OHPFRWIHXVAPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2/c19-13-10-15-14(8-4-5-9-21)17(12-6-2-1-3-7-12)22-18(15)16(20)11-13/h1-3,6-7,10-11,22H,4-5,8-9,21H2.
What are the key properties of 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine?
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine has a molecular weight of 333.26 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine is sourced from PubChem (CID 3460456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).