10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C16H17BrCl2N2O2 — CID 171774811

IUPAC10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC(C)(O)CC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H17BrCl2N2O2/c1-16(2,23)5-7-6-20-11(22)3-8-12-9(17)4-10(18)13(19)15(12)21-14(7)8/h4,7,21,23H,3,5-6H2,1-2H3,(H,20,22)
InChIKeyKENQSPLRYSPFST-UHFFFAOYSA-N
MW420.13 g/mol
LogP4.15
Rot. Bonds2

About 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774811) has the molecular formula C16H17BrCl2N2O2 and a molecular weight of 420.13 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774811
Molecular FormulaC16H17BrCl2N2O2
Molecular Weight420.13 g/mol
Exact Mass417.99
IUPAC Name10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC(C)(O)CC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H17BrCl2N2O2/c1-16(2,23)5-7-6-20-11(22)3-8-12-9(17)4-10(18)13(19)15(12)21-14(7)8/h4,7,21,23H,3,5-6H2,1-2H3,(H,20,22)
InChIKeyKENQSPLRYSPFST-UHFFFAOYSA-N
XLogP4.15
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-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
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 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 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) is 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is CC(C)(O)CC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is KENQSPLRYSPFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrCl2N2O2/c1-16(2,23)5-7-6-20-11(22)3-8-12-9(17)4-10(18)13(19)15(12)21-14(7)8/h4,7,21,23H,3,5-6H2,1-2H3,(H,20,22).
What are the key properties of 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 420.13 g/mol, XLogP of 4.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,8-dichloro-5-(2-hydroxy-2-methylpropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).