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

C20H23IN2O2 — CID 5031187

IUPAC4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3ccc(I)cc3c2CCCCN)c(OC)c1
InChIInChI=1S/C20H23IN2O2/c1-24-14-7-8-16(19(12-14)25-2)20-15(5-3-4-10-22)17-11-13(21)6-9-18(17)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3
InChIKeyUCVMSUGOWFYDJK-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.74
Rot. Bonds7

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

4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine (PubChem CID 5031187) has the molecular formula C20H23IN2O2 and a molecular weight of 450.32 g/mol. Its IUPAC name is 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
PubChem CID5031187
Molecular FormulaC20H23IN2O2
Molecular Weight450.32 g/mol
Exact Mass450.08
IUPAC Name4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3ccc(I)cc3c2CCCCN)c(OC)c1
InChIInChI=1S/C20H23IN2O2/c1-24-14-7-8-16(19(12-14)25-2)20-15(5-3-4-10-22)17-11-13(21)6-9-18(17)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3
InChIKeyUCVMSUGOWFYDJK-UHFFFAOYSA-N
XLogP4.74
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine (CID 5031187) is 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine is COc1ccc(-c2[nH]c3ccc(I)cc3c2CCCCN)c(OC)c1.
What is the InChIKey of 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The InChIKey is UCVMSUGOWFYDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2/c1-24-14-7-8-16(19(12-14)25-2)20-15(5-3-4-10-22)17-11-13(21)6-9-18(17)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine has a molecular weight of 450.32 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5031187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).