2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane

C17H20Cl2N2O2 — CID 170610309

IUPAC2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane
SMILESCC.Cc1c2n(c3c(Cl)c(Cl)cc(OCC#N)c13)CCC2CO
InChIInChI=1S/C15H14Cl2N2O2.C2H6/c1-8-12-11(21-5-3-18)6-10(16)13(17)15(12)19-4-2-9(7-20)14(8)19;1-2/h6,9,20H,2,4-5,7H2,1H3;1-2H3
InChIKeyPSQTZCIYDMYXPH-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.66
Rot. Bonds3

About 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane

2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane (PubChem CID 170610309) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane.

Molecular Properties

Compound Name2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane
PubChem CID170610309
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Name2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane
SMILESCC.Cc1c2n(c3c(Cl)c(Cl)cc(OCC#N)c13)CCC2CO
InChIInChI=1S/C15H14Cl2N2O2.C2H6/c1-8-12-11(21-5-3-18)6-10(16)13(17)15(12)19-4-2-9(7-20)14(8)19;1-2/h6,9,20H,2,4-5,7H2,1H3;1-2H3
InChIKeyPSQTZCIYDMYXPH-UHFFFAOYSA-N
XLogP4.66
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane?
The IUPAC name of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane (CID 170610309) is 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane.
What is the SMILES notation for 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane?
The canonical SMILES for 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane is CC.Cc1c2n(c3c(Cl)c(Cl)cc(OCC#N)c13)CCC2CO.
What is the InChIKey of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane?
The InChIKey is PSQTZCIYDMYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2.C2H6/c1-8-12-11(21-5-3-18)6-10(16)13(17)15(12)19-4-2-9(7-20)14(8)19;1-2/h6,9,20H,2,4-5,7H2,1H3;1-2H3.
What are the key properties of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane?
2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane has a molecular weight of 355.27 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,8-dichloro-3-(hydroxymethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile;ethane is sourced from PubChem (CID 170610309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).