1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one

C16H13BrINO2 — CID 79783159

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)Cc3cc(I)ccc32)cc1Br
InChIInChI=1S/C16H13BrINO2/c1-21-15-5-2-10(6-13(15)17)9-19-14-4-3-12(18)7-11(14)8-16(19)20/h2-7H,8-9H2,1H3
InChIKeyXNHQSAIGPBZQRZ-UHFFFAOYSA-N
MW458.09 g/mol
LogP4.15
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one

1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one (PubChem CID 79783159) has the molecular formula C16H13BrINO2 and a molecular weight of 458.09 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
PubChem CID79783159
Molecular FormulaC16H13BrINO2
Molecular Weight458.09 g/mol
Exact Mass456.92
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)Cc3cc(I)ccc32)cc1Br
InChIInChI=1S/C16H13BrINO2/c1-21-15-5-2-10(6-13(15)17)9-19-14-4-3-12(18)7-11(14)8-16(19)20/h2-7H,8-9H2,1H3
InChIKeyXNHQSAIGPBZQRZ-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79787632
7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
CID 135217687
1-[(3-amino-4-methoxyphenyl)methyl]-3H-indol-2-one
CID 29037776
2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one
CID 114553704
1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 64872857
2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17477501
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one
CID 79783329
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylimidazolidine-2,4,5-trione
CID 8627201
5-iodo-1-nonyl-3H-indol-2-one
CID 79784933
2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
CID 114964703
1-[(3,4-dichlorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79783131

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one (CID 79783159) is 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one is COc1ccc(CN2C(=O)Cc3cc(I)ccc32)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one?
The InChIKey is XNHQSAIGPBZQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO2/c1-21-15-5-2-10(6-13(15)17)9-19-14-4-3-12(18)7-11(14)8-16(19)20/h2-7H,8-9H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one?
1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one has a molecular weight of 458.09 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one is sourced from PubChem (CID 79783159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).