ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate

C20H21ClINO2 — CID 174534108

IUPACethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1C(Cl)c2cc(I)ccc2N1c1ccc(C(C)C)cc1
InChIInChI=1S/C20H21ClINO2/c1-4-25-20(24)19-18(21)16-11-14(22)7-10-17(16)23(19)15-8-5-13(6-9-15)12(2)3/h5-12,18-19H,4H2,1-3H3
InChIKeyWASPKCYBIHSNPS-UHFFFAOYSA-N
MW469.75 g/mol
LogP5.78
Rot. Bonds4

About ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate

ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate (PubChem CID 174534108) has the molecular formula C20H21ClINO2 and a molecular weight of 469.75 g/mol. Its IUPAC name is ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate
PubChem CID174534108
Molecular FormulaC20H21ClINO2
Molecular Weight469.75 g/mol
Exact Mass469.03
IUPAC Nameethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1C(Cl)c2cc(I)ccc2N1c1ccc(C(C)C)cc1
InChIInChI=1S/C20H21ClINO2/c1-4-25-20(24)19-18(21)16-11-14(22)7-10-17(16)23(19)15-8-5-13(6-9-15)12(2)3/h5-12,18-19H,4H2,1-3H3
InChIKeyWASPKCYBIHSNPS-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate (CID 174534108) is ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate is CCOC(=O)C1C(Cl)c2cc(I)ccc2N1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate?
The InChIKey is WASPKCYBIHSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClINO2/c1-4-25-20(24)19-18(21)16-11-14(22)7-10-17(16)23(19)15-8-5-13(6-9-15)12(2)3/h5-12,18-19H,4H2,1-3H3.
What are the key properties of ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate?
ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate has a molecular weight of 469.75 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-iodo-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 174534108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).