[1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate

C20H19ClINO4 — CID 174443863

IUPAC[1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate
SMILESCC(=O)Oc1ccc2c(ccn2Cc2ccc(Cl)c(I)c2)c1.CCOC=O
InChIInChI=1S/C17H13ClINO2.C3H6O2/c1-11(21)22-14-3-5-17-13(9-14)6-7-20(17)10-12-2-4-15(18)16(19)8-12;1-2-5-3-4/h2-9H,10H2,1H3;3H,2H2,1H3
InChIKeyZCABRARPVKLROV-UHFFFAOYSA-N
MW499.73 g/mol
LogP5.05
Rot. Bonds5

About [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate

[1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate (PubChem CID 174443863) has the molecular formula C20H19ClINO4 and a molecular weight of 499.73 g/mol. Its IUPAC name is [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate.

Molecular Properties

Compound Name[1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate
PubChem CID174443863
Molecular FormulaC20H19ClINO4
Molecular Weight499.73 g/mol
Exact Mass499.00
IUPAC Name[1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate
SMILESCC(=O)Oc1ccc2c(ccn2Cc2ccc(Cl)c(I)c2)c1.CCOC=O
InChIInChI=1S/C17H13ClINO2.C3H6O2/c1-11(21)22-14-3-5-17-13(9-14)6-7-20(17)10-12-2-4-15(18)16(19)8-12;1-2-5-3-4/h2-9H,10H2,1H3;3H,2H2,1H3
InChIKeyZCABRARPVKLROV-UHFFFAOYSA-N
XLogP5.05
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate?
The IUPAC name of [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate (CID 174443863) is [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate.
What is the SMILES notation for [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate?
The canonical SMILES for [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate is CC(=O)Oc1ccc2c(ccn2Cc2ccc(Cl)c(I)c2)c1.CCOC=O.
What is the InChIKey of [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate?
The InChIKey is ZCABRARPVKLROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClINO2.C3H6O2/c1-11(21)22-14-3-5-17-13(9-14)6-7-20(17)10-12-2-4-15(18)16(19)8-12;1-2-5-3-4/h2-9H,10H2,1H3;3H,2H2,1H3.
What are the key properties of [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate?
[1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate has a molecular weight of 499.73 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-3-iodophenyl)methyl]indol-5-yl] acetate;ethyl formate is sourced from PubChem (CID 174443863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).