7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C18H19Cl2N5O2 — CID 171774807

IUPAC7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCOCCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(-c3cnn(C)n3)c21
InChIInChI=1S/C18H19Cl2N5O2/c1-25-22-8-13(24-25)10-5-12(19)16(20)18-15(10)11-6-14(26)21-7-9(3-4-27-2)17(11)23-18/h5,8-9,23H,3-4,6-7H2,1-2H3,(H,21,26)
InChIKeyNUCJKJXAYOOHRZ-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.06
Rot. Bonds4

About 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774807) has the molecular formula C18H19Cl2N5O2 and a molecular weight of 408.29 g/mol. Its IUPAC name is 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774807
Molecular FormulaC18H19Cl2N5O2
Molecular Weight408.29 g/mol
Exact Mass407.09
IUPAC Name7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCOCCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(-c3cnn(C)n3)c21
InChIInChI=1S/C18H19Cl2N5O2/c1-25-22-8-13(24-25)10-5-12(19)16(20)18-15(10)11-6-14(26)21-7-9(3-4-27-2)17(11)23-18/h5,8-9,23H,3-4,6-7H2,1-2H3,(H,21,26)
InChIKeyNUCJKJXAYOOHRZ-UHFFFAOYSA-N
XLogP3.06
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one with MolForge

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Related Compounds

2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid
CID 171774927
(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774901
7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774910
8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774941
(5R)-7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774948
7,8-dichloro-5-(3,3-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775008
7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775148
7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane
CID 171821203
7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane
CID 171821295
7,8-dichloro-5-(3,3-difluoropropyl)-10-(2-methyl-4H-triazol-2-ium-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 172063800
(5R)-7,8-dichloro-5-(3,3-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 176067031
(5R)-7,8-dichloro-5-(2-hydroxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774816

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774807) is 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is COCCC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(-c3cnn(C)n3)c21.
What is the InChIKey of 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is NUCJKJXAYOOHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O2/c1-25-22-8-13(24-25)10-5-12(19)16(20)18-15(10)11-6-14(26)21-7-9(3-4-27-2)17(11)23-18/h5,8-9,23H,3-4,6-7H2,1-2H3,(H,21,26).
What are the key properties of 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 408.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-5-(2-methoxyethyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).