3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole

C17H15ClINO — CID 141134213

IUPAC3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole
SMILESCC(C)Oc1ccc(-n2cc(Cl)c3cc(I)ccc32)cc1
InChIInChI=1S/C17H15ClINO/c1-11(2)21-14-6-4-13(5-7-14)20-10-16(18)15-9-12(19)3-8-17(15)20/h3-11H,1-2H3
InChIKeyCILUXXXUSCAFJK-UHFFFAOYSA-N
MW411.67 g/mol
LogP5.68
Rot. Bonds3

About 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole

3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole (PubChem CID 141134213) has the molecular formula C17H15ClINO and a molecular weight of 411.67 g/mol. Its IUPAC name is 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole.

Molecular Properties

Compound Name3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole
PubChem CID141134213
Molecular FormulaC17H15ClINO
Molecular Weight411.67 g/mol
Exact Mass410.99
IUPAC Name3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole
SMILESCC(C)Oc1ccc(-n2cc(Cl)c3cc(I)ccc32)cc1
InChIInChI=1S/C17H15ClINO/c1-11(2)21-14-6-4-13(5-7-14)20-10-16(18)15-9-12(19)3-8-17(15)20/h3-11H,1-2H3
InChIKeyCILUXXXUSCAFJK-UHFFFAOYSA-N
XLogP5.68
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole?
The IUPAC name of 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole (CID 141134213) is 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole.
What is the SMILES notation for 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole?
The canonical SMILES for 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole is CC(C)Oc1ccc(-n2cc(Cl)c3cc(I)ccc32)cc1.
What is the InChIKey of 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole?
The InChIKey is CILUXXXUSCAFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO/c1-11(2)21-14-6-4-13(5-7-14)20-10-16(18)15-9-12(19)3-8-17(15)20/h3-11H,1-2H3.
What are the key properties of 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole?
3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole has a molecular weight of 411.67 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole is sourced from PubChem (CID 141134213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).