10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one

C16H17BrCl2N2O2 — CID 171774968

IUPAC10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC(O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H17BrCl2N2O2/c1-7(22)3-8-6-20-12(23)4-9-13-10(17)5-11(18)14(19)16(13)21(2)15(8)9/h5,7-8,22H,3-4,6H2,1-2H3,(H,20,23)
InChIKeyGSDLAYPZYJRTLQ-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.77
Rot. Bonds2

About 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one

10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (PubChem CID 171774968) 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-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
PubChem CID171774968
Molecular FormulaC16H17BrCl2N2O2
Molecular Weight420.13 g/mol
Exact Mass417.99
IUPAC Name10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC(O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C16H17BrCl2N2O2/c1-7(22)3-8-6-20-12(23)4-9-13-10(17)5-11(18)14(19)16(13)21(2)15(8)9/h5,7-8,22H,3-4,6H2,1-2H3,(H,20,23)
InChIKeyGSDLAYPZYJRTLQ-UHFFFAOYSA-N
XLogP3.77
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (CID 171774968) is 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is CC(O)CC1CNC(=O)Cc2c1n(C)c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The InChIKey is GSDLAYPZYJRTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrCl2N2O2/c1-7(22)3-8-6-20-12(23)4-9-13-10(17)5-11(18)14(19)16(13)21(2)15(8)9/h5,7-8,22H,3-4,6H2,1-2H3,(H,20,23).
What are the key properties of 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one has a molecular weight of 420.13 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).