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

C14H11Cl2N3O2 — CID 171774921

IUPAC2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3
InChIInChI=1S/C14H11Cl2N3O2/c15-8-6-10(21-4-2-17)12-7-5-11(20)18-3-1-9(7)19-14(12)13(8)16/h6,19H,1,3-5H2,(H,18,20)
InChIKeyMEVOPGVYPYWKJG-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.59
Rot. Bonds2

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

2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile (PubChem CID 171774921) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile.

Molecular Properties

Compound Name2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile
PubChem CID171774921
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3
InChIInChI=1S/C14H11Cl2N3O2/c15-8-6-10(21-4-2-17)12-7-5-11(20)18-3-1-9(7)19-14(12)13(8)16/h6,19H,1,3-5H2,(H,18,20)
InChIKeyMEVOPGVYPYWKJG-UHFFFAOYSA-N
XLogP2.59
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile?
The IUPAC name of 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile (CID 171774921) is 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile.
What is the SMILES notation for 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile?
The canonical SMILES for 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3.
What is the InChIKey of 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile?
The InChIKey is MEVOPGVYPYWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2/c15-8-6-10(21-4-2-17)12-7-5-11(20)18-3-1-9(7)19-14(12)13(8)16/h6,19H,1,3-5H2,(H,18,20).
What are the key properties of 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile?
2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile has a molecular weight of 324.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)oxy]acetonitrile is sourced from PubChem (CID 171774921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).