methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate

C18H13BrINO2 — CID 102359655

IUPACmethyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(/C(Br)=C(\I)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H13BrINO2/c1-23-18(22)14-11-21(15-10-6-5-9-13(14)15)17(19)16(20)12-7-3-2-4-8-12/h2-11H,1H3/b17-16-
InChIKeyCDTIOGKRAWXHAK-MSUUIHNZSA-N
MW482.12 g/mol
LogP5.54
Rot. Bonds3

About methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate

methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate (PubChem CID 102359655) has the molecular formula C18H13BrINO2 and a molecular weight of 482.12 g/mol. Its IUPAC name is methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
PubChem CID102359655
Molecular FormulaC18H13BrINO2
Molecular Weight482.12 g/mol
Exact Mass480.92
IUPAC Namemethyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(/C(Br)=C(\I)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H13BrINO2/c1-23-18(22)14-11-21(15-10-6-5-9-13(14)15)17(19)16(20)12-7-3-2-4-8-12/h2-11H,1H3/b17-16-
InChIKeyCDTIOGKRAWXHAK-MSUUIHNZSA-N
XLogP5.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.12
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-iodobenzoyl)indole-3-carboxylate
CID 1154177
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-[2-(2-methylphenoxy)acetyl]indole-3-carboxylate
CID 703715
methyl 1-(2,4-dimethylbenzoyl)indole-3-carboxylate
CID 925279
methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
methyl 1-(3-propan-2-yloxybenzoyl)indole-3-carboxylate
CID 8779097
methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
CID 8795582
methyl 1-(furan-2-carbonyl)indole-3-carboxylate
CID 703721
methyl 1-(3-bromofuran-2-carbonyl)indole-3-carboxylate
CID 43917217

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate (CID 102359655) is methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate is COC(=O)c1cn(/C(Br)=C(\I)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate?
The InChIKey is CDTIOGKRAWXHAK-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H13BrINO2/c1-23-18(22)14-11-21(15-10-6-5-9-13(14)15)17(19)16(20)12-7-3-2-4-8-12/h2-11H,1H3/b17-16-.
What are the key properties of methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate?
methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate has a molecular weight of 482.12 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate is sourced from PubChem (CID 102359655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).