3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione

C14H13BrN2O2 — CID 154270514

IUPAC3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESCN1C(=O)c2c(c3ccccc3n2C)C(=O)CC1Br
InChIInChI=1S/C14H13BrN2O2/c1-16-9-6-4-3-5-8(9)12-10(18)7-11(15)17(2)14(19)13(12)16/h3-6,11H,7H2,1-2H3
InChIKeySJXSHDPONLAAAJ-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.56
Rot. Bonds

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

3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (PubChem CID 154270514) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
PubChem CID154270514
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESCN1C(=O)c2c(c3ccccc3n2C)C(=O)CC1Br
InChIInChI=1S/C14H13BrN2O2/c1-16-9-6-4-3-5-8(9)12-10(18)7-11(15)17(2)14(19)13(12)16/h3-6,11H,7H2,1-2H3
InChIKeySJXSHDPONLAAAJ-UHFFFAOYSA-N
XLogP2.56
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 170859951
5,10-dimethyl-6-phenyl-9,10-dihydrocyclohepta[b]indol-8-one
CID 135069826
1-methyl-2,3-diphenylindole
CID 11426096
3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480670
(1S)-1-(furan-2-yl)-4-methyl-1,2-dihydrocyclopenta[b]indol-3-one
CID 177465545
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
3-bromo-1-methyl-4-phenylquinolin-2-one
CID 50999162
8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one
CID 167125984
5-methyl-2-(1-methylpiperidin-4-yl)-3,4-dihydropyrido[4,3-b]indol-1-one
CID 19037551
ethane;bis(9-methylcarbazole)
CID 159710949
2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione
CID 102398590
3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione
CID 10730019

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The IUPAC name of 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (CID 154270514) is 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is CN1C(=O)c2c(c3ccccc3n2C)C(=O)CC1Br.
What is the InChIKey of 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The InChIKey is SJXSHDPONLAAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-16-9-6-4-3-5-8(9)12-10(18)7-11(15)17(2)14(19)13(12)16/h3-6,11H,7H2,1-2H3.
What are the key properties of 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione has a molecular weight of 321.17 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,10-dimethyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 154270514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).