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

C16H14Cl2N4O — CID 171775010

IUPAC7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C16H14Cl2N4O/c1-22-5-3-12(21-22)8-6-10(17)15(18)16-14(8)9-7-13(23)19-4-2-11(9)20-16/h3,5-6,20H,2,4,7H2,1H3,(H,19,23)
InChIKeyOJCNEQOYAWBWGJ-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.09
Rot. Bonds1

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

7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171775010) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171775010
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C16H14Cl2N4O/c1-22-5-3-12(21-22)8-6-10(17)15(18)16-14(8)9-7-13(23)19-4-2-11(9)20-16/h3,5-6,20H,2,4,7H2,1H3,(H,19,23)
InChIKeyOJCNEQOYAWBWGJ-UHFFFAOYSA-N
XLogP3.09
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267
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
US11247989, Example 62
CID 132186420
1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227333
US20230391786, Example 5
CID 170426740
US20230391786, Example 178
CID 170426761
US20230391786, Example 66
CID 170426853

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171775010) is 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1.
What is the InChIKey of 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is OJCNEQOYAWBWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c1-22-5-3-12(21-22)8-6-10(17)15(18)16-14(8)9-7-13(23)19-4-2-11(9)20-16/h3,5-6,20H,2,4,7H2,1H3,(H,19,23).
What are the key properties of 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 349.22 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171775010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).