5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione

C19H18BrNO3 — CID 18807601

IUPAC5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
SMILESCCCOc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1
InChIInChI=1S/C19H18BrNO3/c1-3-8-24-15-6-4-13(5-7-15)11-21-17-12(2)9-14(20)10-16(17)18(22)19(21)23/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyRDDYEWPLVWIZFR-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.28
Rot. Bonds5

About 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione

5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione (PubChem CID 18807601) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
PubChem CID18807601
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
SMILESCCCOc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1
InChIInChI=1S/C19H18BrNO3/c1-3-8-24-15-6-4-13(5-7-15)11-21-17-12(2)9-14(20)10-16(17)18(22)19(21)23/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyRDDYEWPLVWIZFR-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione (CID 18807601) is 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione is CCCOc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1.
What is the InChIKey of 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
The InChIKey is RDDYEWPLVWIZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-3-8-24-15-6-4-13(5-7-15)11-21-17-12(2)9-14(20)10-16(17)18(22)19(21)23/h4-7,9-10H,3,8,11H2,1-2H3.
What are the key properties of 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione?
5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione has a molecular weight of 388.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 18807601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).