methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate

C20H19ClINO3 — CID 141055944

IUPACmethyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)c(OC)c2)[nH]c2ccc(I)cc12
InChIInChI=1S/C20H19ClINO3/c1-25-18-10-12(6-8-16(18)21)20-14(4-3-5-19(24)26-2)15-11-13(22)7-9-17(15)23-20/h6-11,23H,3-5H2,1-2H3
InChIKeyCTNHSFPVNIRSGL-UHFFFAOYSA-N
MW483.73 g/mol
LogP5.60
Rot. Bonds6

About methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate

methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate (PubChem CID 141055944) has the molecular formula C20H19ClINO3 and a molecular weight of 483.73 g/mol. Its IUPAC name is methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate
PubChem CID141055944
Molecular FormulaC20H19ClINO3
Molecular Weight483.73 g/mol
Exact Mass483.01
IUPAC Namemethyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)c(OC)c2)[nH]c2ccc(I)cc12
InChIInChI=1S/C20H19ClINO3/c1-25-18-10-12(6-8-16(18)21)20-14(4-3-5-19(24)26-2)15-11-13(22)7-9-17(15)23-20/h6-11,23H,3-5H2,1-2H3
InChIKeyCTNHSFPVNIRSGL-UHFFFAOYSA-N
XLogP5.60
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate (CID 141055944) is methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(Cl)c(OC)c2)[nH]c2ccc(I)cc12.
What is the InChIKey of methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate?
The InChIKey is CTNHSFPVNIRSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClINO3/c1-25-18-10-12(6-8-16(18)21)20-14(4-3-5-19(24)26-2)15-11-13(22)7-9-17(15)23-20/h6-11,23H,3-5H2,1-2H3.
What are the key properties of methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate?
methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate has a molecular weight of 483.73 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chloro-3-methoxyphenyl)-5-iodo-1H-indol-3-yl]butanoate is sourced from PubChem (CID 141055944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).