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

C15H13Cl2N3O2 — CID 171775037

IUPAC2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile
SMILESC[C@H]1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(OCC#N)c3c21
InChIInChI=1S/C15H13Cl2N3O2/c1-7-11-9(2-4-19-15(7)21)20-14-12(11)10(22-5-3-18)6-8(16)13(14)17/h6-7,20H,2,4-5H2,1H3,(H,19,21)/t7-/m1/s1
InChIKeyPRCAEWCHTPOBMT-SSDOTTSWSA-N
MW338.19 g/mol
LogP3.15
Rot. Bonds2

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

2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile (PubChem CID 171775037) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile
PubChem CID171775037
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Name2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile
SMILESC[C@H]1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(OCC#N)c3c21
InChIInChI=1S/C15H13Cl2N3O2/c1-7-11-9(2-4-19-15(7)21)20-14-12(11)10(22-5-3-18)6-8(16)13(14)17/h6-7,20H,2,4-5H2,1H3,(H,19,21)/t7-/m1/s1
InChIKeyPRCAEWCHTPOBMT-SSDOTTSWSA-N
XLogP3.15
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile?
The IUPAC name of 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile (CID 171775037) is 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile is C[C@H]1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(OCC#N)c3c21.
What is the InChIKey of 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile?
The InChIKey is PRCAEWCHTPOBMT-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c1-7-11-9(2-4-19-15(7)21)20-14-12(11)10(22-5-3-18)6-8(16)13(14)17/h6-7,20H,2,4-5H2,1H3,(H,19,21)/t7-/m1/s1.
What are the key properties of 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile?
2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile has a molecular weight of 338.19 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-7,8-dichloro-1-methyl-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]oxy]acetonitrile is sourced from PubChem (CID 171775037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).