2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid

C15H13BrCl2N2O3 — CID 171774839

IUPAC2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid
SMILESCn1c2c(c3c(Br)cc(Cl)c(Cl)c31)CC(=O)NCC2CC(=O)O
InChIInChI=1S/C15H13BrCl2N2O3/c1-20-14-6(2-11(22)23)5-19-10(21)3-7(14)12-8(16)4-9(17)13(18)15(12)20/h4,6H,2-3,5H2,1H3,(H,19,21)(H,22,23)
InChIKeyDEXXGRPLUXJXRC-UHFFFAOYSA-N
MW420.09 g/mol
LogP3.48
Rot. Bonds2

About 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid

2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid (PubChem CID 171774839) has the molecular formula C15H13BrCl2N2O3 and a molecular weight of 420.09 g/mol. Its IUPAC name is 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid
PubChem CID171774839
Molecular FormulaC15H13BrCl2N2O3
Molecular Weight420.09 g/mol
Exact Mass417.95
IUPAC Name2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid
SMILESCn1c2c(c3c(Br)cc(Cl)c(Cl)c31)CC(=O)NCC2CC(=O)O
InChIInChI=1S/C15H13BrCl2N2O3/c1-20-14-6(2-11(22)23)5-19-10(21)3-7(14)12-8(16)4-9(17)13(18)15(12)20/h4,6H,2-3,5H2,1H3,(H,19,21)(H,22,23)
InChIKeyDEXXGRPLUXJXRC-UHFFFAOYSA-N
XLogP3.48
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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
10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774842
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
10-Bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774856

Frequently Asked Questions

What is the IUPAC name of 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid?
The IUPAC name of 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) is 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid is Cn1c2c(c3c(Br)cc(Cl)c(Cl)c31)CC(=O)NCC2CC(=O)O.
What is the InChIKey of 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid?
The InChIKey is DEXXGRPLUXJXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O3/c1-20-14-6(2-11(22)23)5-19-10(21)3-7(14)12-8(16)4-9(17)13(18)15(12)20/h4,6H,2-3,5H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid?
2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid has a molecular weight of 420.09 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromo-7,8-dichloro-6-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetic acid is sourced from PubChem (CID 171774839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).