4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride

C18H18Cl4N2 — CID 44522392

IUPAC4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride
SMILESCl.NCCCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H17Cl3N2.ClH/c19-12-5-7-17-14(10-12)13(3-1-2-8-22)18(23-17)11-4-6-15(20)16(21)9-11;/h4-7,9-10,23H,1-3,8,22H2;1H
InChIKeyUYUPKARGCBRBTM-UHFFFAOYSA-N
MW404.17 g/mol
LogP6.50
Rot. Bonds5

About 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride

4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride (PubChem CID 44522392) has the molecular formula C18H18Cl4N2 and a molecular weight of 404.17 g/mol. Its IUPAC name is 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride
PubChem CID44522392
Molecular FormulaC18H18Cl4N2
Molecular Weight404.17 g/mol
Exact Mass402.02
IUPAC Name4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride
SMILESCl.NCCCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H17Cl3N2.ClH/c19-12-5-7-17-14(10-12)13(3-1-2-8-22)18(23-17)11-4-6-15(20)16(21)9-11;/h4-7,9-10,23H,1-3,8,22H2;1H
InChIKeyUYUPKARGCBRBTM-UHFFFAOYSA-N
XLogP6.50
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 56.50
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-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride?
The IUPAC name of 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride (CID 44522392) is 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride.
What is the SMILES notation for 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride?
The canonical SMILES for 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride is Cl.NCCCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride?
The InChIKey is UYUPKARGCBRBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2.ClH/c19-12-5-7-17-14(10-12)13(3-1-2-8-22)18(23-17)11-4-6-15(20)16(21)9-11;/h4-7,9-10,23H,1-3,8,22H2;1H.
What are the key properties of 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride?
4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride has a molecular weight of 404.17 g/mol, XLogP of 6.50, 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-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride is sourced from PubChem (CID 44522392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).