7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane

C16H18Cl2N2O3 — CID 171821208

IUPAC7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane
SMILESC1COC1.COc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3
InChIInChI=1S/C13H12Cl2N2O2.C3H6O/c1-19-9-5-7(14)12(15)13-11(9)6-4-10(18)16-3-2-8(6)17-13;1-2-4-3-1/h5,17H,2-4H2,1H3,(H,16,18);1-3H2
InChIKeyMUWYKIPAFNQYSC-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.10
Rot. Bonds1

About 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane

7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane (PubChem CID 171821208) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane.

Molecular Properties

Compound Name7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane
PubChem CID171821208
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC Name7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane
SMILESC1COC1.COc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3
InChIInChI=1S/C13H12Cl2N2O2.C3H6O/c1-19-9-5-7(14)12(15)13-11(9)6-4-10(18)16-3-2-8(6)17-13;1-2-4-3-1/h5,17H,2-4H2,1H3,(H,16,18);1-3H2
InChIKeyMUWYKIPAFNQYSC-UHFFFAOYSA-N
XLogP3.10
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane?
The IUPAC name of 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane (CID 171821208) is 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane.
What is the SMILES notation for 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane?
The canonical SMILES for 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane is C1COC1.COc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3.
What is the InChIKey of 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane?
The InChIKey is MUWYKIPAFNQYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2.C3H6O/c1-19-9-5-7(14)12(15)13-11(9)6-4-10(18)16-3-2-8(6)17-13;1-2-4-3-1/h5,17H,2-4H2,1H3,(H,16,18);1-3H2.
What are the key properties of 7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane?
7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane has a molecular weight of 357.24 g/mol, XLogP of 3.10, 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-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane is sourced from PubChem (CID 171821208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).