(1-butyl-4-iodoindol-6-yl) acetate

C14H16INO2 — CID 174498986

IUPAC(1-butyl-4-iodoindol-6-yl) acetate
SMILESCCCCn1ccc2c(I)cc(OC(C)=O)cc21
InChIInChI=1S/C14H16INO2/c1-3-4-6-16-7-5-12-13(15)8-11(9-14(12)16)18-10(2)17/h5,7-9H,3-4,6H2,1-2H3
InChIKeyAHJUEFQCKJBVAD-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.97
Rot. Bonds4

About (1-butyl-4-iodoindol-6-yl) acetate

(1-butyl-4-iodoindol-6-yl) acetate (PubChem CID 174498986) has the molecular formula C14H16INO2 and a molecular weight of 357.19 g/mol. Its IUPAC name is (1-butyl-4-iodoindol-6-yl) acetate.

Molecular Properties

Compound Name(1-butyl-4-iodoindol-6-yl) acetate
PubChem CID174498986
Molecular FormulaC14H16INO2
Molecular Weight357.19 g/mol
Exact Mass357.02
IUPAC Name(1-butyl-4-iodoindol-6-yl) acetate
SMILESCCCCn1ccc2c(I)cc(OC(C)=O)cc21
InChIInChI=1S/C14H16INO2/c1-3-4-6-16-7-5-12-13(15)8-11(9-14(12)16)18-10(2)17/h5,7-9H,3-4,6H2,1-2H3
InChIKeyAHJUEFQCKJBVAD-UHFFFAOYSA-N
XLogP3.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-4-iodoindol-6-yl) acetate?
The IUPAC name of (1-butyl-4-iodoindol-6-yl) acetate (CID 174498986) is (1-butyl-4-iodoindol-6-yl) acetate.
What is the SMILES notation for (1-butyl-4-iodoindol-6-yl) acetate?
The canonical SMILES for (1-butyl-4-iodoindol-6-yl) acetate is CCCCn1ccc2c(I)cc(OC(C)=O)cc21.
What is the InChIKey of (1-butyl-4-iodoindol-6-yl) acetate?
The InChIKey is AHJUEFQCKJBVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO2/c1-3-4-6-16-7-5-12-13(15)8-11(9-14(12)16)18-10(2)17/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of (1-butyl-4-iodoindol-6-yl) acetate?
(1-butyl-4-iodoindol-6-yl) acetate has a molecular weight of 357.19 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-iodoindol-6-yl) acetate is sourced from PubChem (CID 174498986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).