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

C15H13Cl2N5O — CID 171774974

IUPAC7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C15H13Cl2N5O/c1-22-19-6-11(21-22)7-4-9(16)14(17)15-13(7)8-5-12(23)18-3-2-10(8)20-15/h4,6,20H,2-3,5H2,1H3,(H,18,23)
InChIKeyRYSCFXRYXHWHON-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.48
Rot. Bonds1

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

7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774974) has the molecular formula C15H13Cl2N5O and a molecular weight of 350.21 g/mol. Its IUPAC name is 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774974
Molecular FormulaC15H13Cl2N5O
Molecular Weight350.21 g/mol
Exact Mass349.05
IUPAC Name7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C15H13Cl2N5O/c1-22-19-6-11(21-22)7-4-9(16)14(17)15-13(7)8-5-12(23)18-3-2-10(8)20-15/h4,6,20H,2-3,5H2,1H3,(H,18,23)
InChIKeyRYSCFXRYXHWHON-UHFFFAOYSA-N
XLogP2.48
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
US20230391786, Example 178
CID 170426761
(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

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-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-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774974) is 7,8-dichloro-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-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-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1.
What is the InChIKey of 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is RYSCFXRYXHWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O/c1-22-19-6-11(21-22)7-4-9(16)14(17)15-13(7)8-5-12(23)18-3-2-10(8)20-15/h4,6,20H,2-3,5H2,1H3,(H,18,23).
What are the key properties of 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 350.21 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).