1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione

C22H16BrNO3 — CID 141372263

IUPAC1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrNO3/c1-27-18-9-4-15(5-10-18)16-6-11-20-19(12-16)21(25)22(26)24(20)13-14-2-7-17(23)8-3-14/h2-12H,13H2,1H3
InChIKeyNUAMVJIXZFIQKX-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.85
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione

1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione (PubChem CID 141372263) has the molecular formula C22H16BrNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
PubChem CID141372263
Molecular FormulaC22H16BrNO3
Molecular Weight422.28 g/mol
Exact Mass421.03
IUPAC Name1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrNO3/c1-27-18-9-4-15(5-10-18)16-6-11-20-19(12-16)21(25)22(26)24(20)13-14-2-7-17(23)8-3-14/h2-12H,13H2,1H3
InChIKeyNUAMVJIXZFIQKX-UHFFFAOYSA-N
XLogP4.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
1-[(3,5-dimethylphenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372231
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione
CID 104798464
5-[(2-methoxyphenyl)methoxy]-1-[(4-phenylphenyl)methyl]indole-2,3-dione
CID 52941359
5-(2-methylpropoxy)-1-[(4-phenylphenyl)methyl]indole-2,3-dione
CID 52945621
7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71183642
1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 42624536
5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione
CID 18823275
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212377

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione (CID 141372263) is 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione is COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione?
The InChIKey is NUAMVJIXZFIQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3/c1-27-18-9-4-15(5-10-18)16-6-11-20-19(12-16)21(25)22(26)24(20)13-14-2-7-17(23)8-3-14/h2-12H,13H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione?
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione has a molecular weight of 422.28 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione is sourced from PubChem (CID 141372263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).