4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione

C17H17BrN2O2 — CID 170859951

IUPAC4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCCN1CC(Br)C(=O)c2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C17H17BrN2O2/c1-3-4-9-20-10-12(18)16(21)14-11-7-5-6-8-13(11)19(2)15(14)17(20)22/h3,5-8,12H,1,4,9-10H2,2H3
InChIKeyPMTCOJDYDLEYEQ-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione

4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (PubChem CID 170859951) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
PubChem CID170859951
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCCN1CC(Br)C(=O)c2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C17H17BrN2O2/c1-3-4-9-20-10-12(18)16(21)14-11-7-5-6-8-13(11)19(2)15(14)17(20)22/h3,5-8,12H,1,4,9-10H2,2H3
InChIKeyPMTCOJDYDLEYEQ-UHFFFAOYSA-N
XLogP3.16
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The IUPAC name of 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (CID 170859951) is 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is C=CCCN1CC(Br)C(=O)c2c(n(C)c3ccccc23)C1=O.
What is the InChIKey of 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The InChIKey is PMTCOJDYDLEYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-3-4-9-20-10-12(18)16(21)14-11-7-5-6-8-13(11)19(2)15(14)17(20)22/h3,5-8,12H,1,4,9-10H2,2H3.
What are the key properties of 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione has a molecular weight of 361.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 170859951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).