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

C15H12Cl2N4O — CID 171775111

IUPAC7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c23)CCN1
InChIInChI=1S/C15H12Cl2N4O/c16-10-3-8(7-5-19-20-6-7)13-9-4-12(22)18-2-1-11(9)21-15(13)14(10)17/h3,5-6,21H,1-2,4H2,(H,18,22)(H,19,20)
InChIKeyFDYWYLBHAPDVTD-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.08
Rot. Bonds1

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

7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171775111) has the molecular formula C15H12Cl2N4O and a molecular weight of 335.19 g/mol. Its IUPAC name is 7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171775111
Molecular FormulaC15H12Cl2N4O
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Name7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c23)CCN1
InChIInChI=1S/C15H12Cl2N4O/c16-10-3-8(7-5-19-20-6-7)13-9-4-12(22)18-2-1-11(9)21-15(13)14(10)17/h3,5-6,21H,1-2,4H2,(H,18,22)(H,19,20)
InChIKeyFDYWYLBHAPDVTD-UHFFFAOYSA-N
XLogP3.08
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
US20230391786, Example 170
CID 170426687
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 33
CID 170426625
US20230391786, Example 297
CID 170426718
US20230391786, Example 5
CID 170426740
US20230391786, Example 68
CID 170426750
US20230391786, Example 178
CID 170426761
US20230391786, Example 8
CID 170426767
US20230391786, Example 196
CID 170426846
US20230391786, Example 66
CID 170426853
US20230391786, Example 134
CID 170426932

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171775111) is 7,8-dichloro-10-(1H-pyrazol-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-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is O=C1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c23)CCN1.
What is the InChIKey of 7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is FDYWYLBHAPDVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O/c16-10-3-8(7-5-19-20-6-7)13-9-4-12(22)18-2-1-11(9)21-15(13)14(10)17/h3,5-6,21H,1-2,4H2,(H,18,22)(H,19,20).
What are the key properties of 7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 335.19 g/mol, XLogP of 3.08, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171775111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).