1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione

C15H11BrN2O3 — CID 104798464

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2Cc1cncc(Br)c1
InChIInChI=1S/C15H11BrN2O3/c1-21-11-2-3-13-12(5-11)14(19)15(20)18(13)8-9-4-10(16)7-17-6-9/h2-7H,8H2,1H3
InChIKeyNEIAFFGLBYPEID-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.58
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione

1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione (PubChem CID 104798464) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione
PubChem CID104798464
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2Cc1cncc(Br)c1
InChIInChI=1S/C15H11BrN2O3/c1-21-11-2-3-13-12(5-11)14(19)15(20)18(13)8-9-4-10(16)7-17-6-9/h2-7H,8H2,1H3
InChIKeyNEIAFFGLBYPEID-UHFFFAOYSA-N
XLogP2.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
5-methoxy-1-(methoxymethyl)indole-2,3-dione
CID 129354242
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione
CID 79765636
trifluoro-[(5-methoxy-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63702848
5-methoxy-1-(thiophen-2-ylmethyl)indole-2,3-dione
CID 61356112
5-methoxy-1-[(3-methyl-2-pyridinyl)methyl]indole-2,3-dione
CID 115982073
1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione
CID 61355618
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
1-[(3,5-dimethylphenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372231
1-but-2-ynyl-5-methoxyindole-2,3-dione
CID 55057460
1-heptyl-5-methoxyindole-2,3-dione
CID 61354808

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione (CID 104798464) is 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione is COc1ccc2c(c1)C(=O)C(=O)N2Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione?
The InChIKey is NEIAFFGLBYPEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-21-11-2-3-13-12(5-11)14(19)15(20)18(13)8-9-4-10(16)7-17-6-9/h2-7H,8H2,1H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione?
1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione has a molecular weight of 347.17 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione is sourced from PubChem (CID 104798464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).