4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine

C18H17BrCl2N2 — CID 4040816

IUPAC4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)cc2)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H17BrCl2N2/c19-12-6-4-11(5-7-12)17-13(3-1-2-10-22)14-8-9-15(20)16(21)18(14)23-17/h4-9,23H,1-3,10,22H2
InChIKeyGAVFXKRFVCGUCQ-UHFFFAOYSA-N
MW412.16 g/mol
LogP6.19
Rot. Bonds5

About 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine

4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine (PubChem CID 4040816) has the molecular formula C18H17BrCl2N2 and a molecular weight of 412.16 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine
PubChem CID4040816
Molecular FormulaC18H17BrCl2N2
Molecular Weight412.16 g/mol
Exact Mass410.00
IUPAC Name4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)cc2)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H17BrCl2N2/c19-12-6-4-11(5-7-12)17-13(3-1-2-10-22)14-8-9-15(20)16(21)18(14)23-17/h4-9,23H,1-3,10,22H2
InChIKeyGAVFXKRFVCGUCQ-UHFFFAOYSA-N
XLogP6.19
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.16
LogP ≤ 56.19
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-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 4537505
4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 5165758
4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3525870
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818
4-[2-(4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3458945
4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 4021265
4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
CID 4574426
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3393614
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine (CID 4040816) is 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)cc2)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine?
The InChIKey is GAVFXKRFVCGUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2N2/c19-12-6-4-11(5-7-12)17-13(3-1-2-10-22)14-8-9-15(20)16(21)18(14)23-17/h4-9,23H,1-3,10,22H2.
What are the key properties of 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine?
4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine has a molecular weight of 412.16 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4040816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).