1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole

C18H18INO3 — CID 11247248

IUPAC1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole
SMILESCOc1cc(Cn2ccc3ccccc32)c(I)c(OC)c1OC
InChIInChI=1S/C18H18INO3/c1-21-15-10-13(16(19)18(23-3)17(15)22-2)11-20-9-8-12-6-4-5-7-14(12)20/h4-10H,11H2,1-3H3
InChIKeyABQPEOJNKYWETH-UHFFFAOYSA-N
MW423.25 g/mol
LogP4.32
Rot. Bonds5

About 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole

1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole (PubChem CID 11247248) has the molecular formula C18H18INO3 and a molecular weight of 423.25 g/mol. Its IUPAC name is 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole.

Molecular Properties

Compound Name1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole
PubChem CID11247248
Molecular FormulaC18H18INO3
Molecular Weight423.25 g/mol
Exact Mass423.03
IUPAC Name1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole
SMILESCOc1cc(Cn2ccc3ccccc32)c(I)c(OC)c1OC
InChIInChI=1S/C18H18INO3/c1-21-15-10-13(16(19)18(23-3)17(15)22-2)11-20-9-8-12-6-4-5-7-14(12)20/h4-10H,11H2,1-3H3
InChIKeyABQPEOJNKYWETH-UHFFFAOYSA-N
XLogP4.32
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4,5-trimethoxyphenoxy)propyl]indole
CID 141115136
1-[(2-methoxy-5-methylphenyl)methyl]-4-methylindole
CID 116620241
[2-[(5-methoxyindol-1-yl)methyl]phenyl]methanamine
CID 43329869
4-bromo-1-[(2-methoxyphenyl)methyl]indole
CID 116626014
2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one
CID 78915730
5-methyl-1-(naphthalen-1-ylmethyl)indole
CID 110831307
1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole
CID 102177432
5-fluoro-1-[(2-fluoro-3-methoxyphenyl)methyl]indole
CID 104794968
6-chloro-1-[(2-methoxy-5-methylphenyl)methyl]indole
CID 116620555
1-(2-fluoroethyl)indole
CID 80694500
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
1-(1H-indol-3-ylmethyl)indole
CID 15949032

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole?
The IUPAC name of 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole (CID 11247248) is 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole.
What is the SMILES notation for 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole?
The canonical SMILES for 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole is COc1cc(Cn2ccc3ccccc32)c(I)c(OC)c1OC.
What is the InChIKey of 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole?
The InChIKey is ABQPEOJNKYWETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO3/c1-21-15-10-13(16(19)18(23-3)17(15)22-2)11-20-9-8-12-6-4-5-7-14(12)20/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole?
1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole has a molecular weight of 423.25 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole is sourced from PubChem (CID 11247248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).