ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate

C18H16Br2INO2 — CID 139121430

IUPACethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cc(Br)ccc2I)Cc2cc(Br)ccc2N1
InChIInChI=1S/C18H16Br2INO2/c1-2-24-17(23)18(9-11-7-13(19)3-5-15(11)21)10-12-8-14(20)4-6-16(12)22-18/h3-8,22H,2,9-10H2,1H3/t18-/m1/s1
InChIKeyGTCCTZLTRPPBFP-GOSISDBHSA-N
MW565.04 g/mol
LogP5.33
Rot. Bonds4

About ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate

ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate (PubChem CID 139121430) has the molecular formula C18H16Br2INO2 and a molecular weight of 565.04 g/mol. Its IUPAC name is ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate
PubChem CID139121430
Molecular FormulaC18H16Br2INO2
Molecular Weight565.04 g/mol
Exact Mass562.86
IUPAC Nameethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cc(Br)ccc2I)Cc2cc(Br)ccc2N1
InChIInChI=1S/C18H16Br2INO2/c1-2-24-17(23)18(9-11-7-13(19)3-5-15(11)21)10-12-8-14(20)4-6-16(12)22-18/h3-8,22H,2,9-10H2,1H3/t18-/m1/s1
InChIKeyGTCCTZLTRPPBFP-GOSISDBHSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 55.33
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 ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate (CID 139121430) is ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate is CCOC(=O)[C@@]1(Cc2cc(Br)ccc2I)Cc2cc(Br)ccc2N1.
What is the InChIKey of ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate?
The InChIKey is GTCCTZLTRPPBFP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16Br2INO2/c1-2-24-17(23)18(9-11-7-13(19)3-5-15(11)21)10-12-8-14(20)4-6-16(12)22-18/h3-8,22H,2,9-10H2,1H3/t18-/m1/s1.
What are the key properties of ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate?
ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate has a molecular weight of 565.04 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-bromo-2-[(5-bromo-2-iodophenyl)methyl]-1,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 139121430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).