propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate

C12H11BrINO2 — CID 135395077

IUPACpropan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate
SMILESCC(C)OC(=O)c1cc2cc(I)c(Br)cc2[nH]1
InChIInChI=1S/C12H11BrINO2/c1-6(2)17-12(16)11-4-7-3-9(14)8(13)5-10(7)15-11/h3-6,15H,1-2H3
InChIKeyGGLRDPSAKJOGTO-UHFFFAOYSA-N
MW408.03 g/mol
LogP4.10
Rot. Bonds2

About propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate

propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate (PubChem CID 135395077) has the molecular formula C12H11BrINO2 and a molecular weight of 408.03 g/mol. Its IUPAC name is propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate
PubChem CID135395077
Molecular FormulaC12H11BrINO2
Molecular Weight408.03 g/mol
Exact Mass406.90
IUPAC Namepropan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate
SMILESCC(C)OC(=O)c1cc2cc(I)c(Br)cc2[nH]1
InChIInChI=1S/C12H11BrINO2/c1-6(2)17-12(16)11-4-7-3-9(14)8(13)5-10(7)15-11/h3-6,15H,1-2H3
InChIKeyGGLRDPSAKJOGTO-UHFFFAOYSA-N
XLogP4.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.03
LogP ≤ 54.10
H-Bond Donors ≤ 51
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 propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate?
The IUPAC name of propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate (CID 135395077) is propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate?
The canonical SMILES for propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate is CC(C)OC(=O)c1cc2cc(I)c(Br)cc2[nH]1.
What is the InChIKey of propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate?
The InChIKey is GGLRDPSAKJOGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrINO2/c1-6(2)17-12(16)11-4-7-3-9(14)8(13)5-10(7)15-11/h3-6,15H,1-2H3.
What are the key properties of propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate?
propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate has a molecular weight of 408.03 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate is sourced from PubChem (CID 135395077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).