1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione

C16H12BrCl2N3O3 — CID 171774849

IUPAC1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione
SMILESO=C1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2C1N1C(=O)CCC1=O
InChIInChI=1S/C16H12BrCl2N3O3/c17-6-5-7(18)13(19)14-11(6)12-8(21-14)3-4-20-16(25)15(12)22-9(23)1-2-10(22)24/h5,15,21H,1-4H2,(H,20,25)
InChIKeyWCOPQAYBYPRQEZ-UHFFFAOYSA-N
MW445.10 g/mol
LogP3.10
Rot. Bonds1

About 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione

1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione (PubChem CID 171774849) has the molecular formula C16H12BrCl2N3O3 and a molecular weight of 445.10 g/mol. Its IUPAC name is 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione
PubChem CID171774849
Molecular FormulaC16H12BrCl2N3O3
Molecular Weight445.10 g/mol
Exact Mass442.94
IUPAC Name1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione
SMILESO=C1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2C1N1C(=O)CCC1=O
InChIInChI=1S/C16H12BrCl2N3O3/c17-6-5-7(18)13(19)14-11(6)12-8(21-14)3-4-20-16(25)15(12)22-9(23)1-2-10(22)24/h5,15,21H,1-4H2,(H,20,25)
InChIKeyWCOPQAYBYPRQEZ-UHFFFAOYSA-N
XLogP3.10
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.10
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 127051857
10-Bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774873
10-Bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774906
10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774928
10-Bromo-7,8-dichloro-6-(2,2-difluoroethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171775026
10-bromo-7,8-dichloro-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775034
10-Bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydroazepino[4,5-B]indol-2(1H)-one
CID 171775062
(1R)-10-bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 176067041
10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774811
10-bromo-7,8-dichloro-5-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774814
Ethyl 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetate
CID 171774829
2-(10-Bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid
CID 171774839

Frequently Asked Questions

What is the IUPAC name of 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione (CID 171774849) is 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione is O=C1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2C1N1C(=O)CCC1=O.
What is the InChIKey of 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione?
The InChIKey is WCOPQAYBYPRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2N3O3/c17-6-5-7(18)13(19)14-11(6)12-8(21-14)3-4-20-16(25)15(12)22-9(23)1-2-10(22)24/h5,15,21H,1-4H2,(H,20,25).
What are the key properties of 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione?
1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione has a molecular weight of 445.10 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-bromo-7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 171774849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).