9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one

C18H22N2OS — CID 901126

IUPAC9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one
SMILESCCN(CC)CCn1c2ccccc2c2c(C)cc(=O)sc21
InChIInChI=1S/C18H22N2OS/c1-4-19(5-2)10-11-20-15-9-7-6-8-14(15)17-13(3)12-16(21)22-18(17)20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyMRCRKJSNZIQYGS-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.87
Rot. Bonds5

About 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one

9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one (PubChem CID 901126) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one.

Molecular Properties

Compound Name9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one
PubChem CID901126
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one
SMILESCCN(CC)CCn1c2ccccc2c2c(C)cc(=O)sc21
InChIInChI=1S/C18H22N2OS/c1-4-19(5-2)10-11-20-15-9-7-6-8-14(15)17-13(3)12-16(21)22-18(17)20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyMRCRKJSNZIQYGS-UHFFFAOYSA-N
XLogP3.87
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one?
The IUPAC name of 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one (CID 901126) is 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one.
What is the SMILES notation for 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one?
The canonical SMILES for 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one is CCN(CC)CCn1c2ccccc2c2c(C)cc(=O)sc21.
What is the InChIKey of 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one?
The InChIKey is MRCRKJSNZIQYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-4-19(5-2)10-11-20-15-9-7-6-8-14(15)17-13(3)12-16(21)22-18(17)20/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one?
9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one has a molecular weight of 314.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethylamino)ethyl]-4-methylthiopyrano[2,3-b]indol-2-one is sourced from PubChem (CID 901126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).