4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine

C18H18BrIN2 — CID 4021265

IUPAC4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)cc2)[nH]c2ccc(I)cc12
InChIInChI=1S/C18H18BrIN2/c19-13-6-4-12(5-7-13)18-15(3-1-2-10-21)16-11-14(20)8-9-17(16)22-18/h4-9,11,22H,1-3,10,21H2
InChIKeyZPNLZBSBEAXUPF-UHFFFAOYSA-N
MW469.16 g/mol
LogP5.48
Rot. Bonds5

About 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine

4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine (PubChem CID 4021265) has the molecular formula C18H18BrIN2 and a molecular weight of 469.16 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
PubChem CID4021265
Molecular FormulaC18H18BrIN2
Molecular Weight469.16 g/mol
Exact Mass467.97
IUPAC Name4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)cc2)[nH]c2ccc(I)cc12
InChIInChI=1S/C18H18BrIN2/c19-13-6-4-12(5-7-13)18-15(3-1-2-10-21)16-11-14(20)8-9-17(16)22-18/h4-9,11,22H,1-3,10,21H2
InChIKeyZPNLZBSBEAXUPF-UHFFFAOYSA-N
XLogP5.48
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.16
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 3953124
4-(5-iodo-2-pyridin-3-yl-1H-indol-3-yl)butan-1-amine
CID 3287232
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 5031187
4-(5-chloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3657414
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
CID 3688893
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine (CID 4021265) is 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)cc2)[nH]c2ccc(I)cc12.
What is the InChIKey of 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The InChIKey is ZPNLZBSBEAXUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrIN2/c19-13-6-4-12(5-7-13)18-15(3-1-2-10-21)16-11-14(20)8-9-17(16)22-18/h4-9,11,22H,1-3,10,21H2.
What are the key properties of 4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine has a molecular weight of 469.16 g/mol, XLogP of 5.48, 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)-5-iodo-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4021265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).