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

C17H14Cl2N4O2 — CID 170427399

IUPAC2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCC1CO
InChIInChI=1S/C17H14Cl2N4O2/c18-11-5-12(25-4-2-20)14-13(10-6-21-22-7-10)16-9(8-24)1-3-23(16)17(14)15(11)19/h5-7,9,24H,1,3-4,8H2,(H,21,22)
InChIKeyODDDWEYZBRPTBT-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.72
Rot. Bonds4

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

2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile (PubChem CID 170427399) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile
PubChem CID170427399
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCC1CO
InChIInChI=1S/C17H14Cl2N4O2/c18-11-5-12(25-4-2-20)14-13(10-6-21-22-7-10)16-9(8-24)1-3-23(16)17(14)15(11)19/h5-7,9,24H,1,3-4,8H2,(H,21,22)
InChIKeyODDDWEYZBRPTBT-UHFFFAOYSA-N
XLogP3.72
TPSA86.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile with MolForge

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Related Compounds

US20230391786, Example 70
CID 170426739
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CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
US20230391786, Example 100
CID 170426615
US20230391786, Example 348
CID 170426666
US20230391786, Example 207
CID 170426667
US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 340
CID 170426724
US20230391786, Example 338
CID 170426775
US20230391786, Example 288
CID 170426842

Frequently Asked Questions

What is the IUPAC name of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile?
The IUPAC name of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile (CID 170427399) is 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCC1CO.
What is the InChIKey of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile?
The InChIKey is ODDDWEYZBRPTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c18-11-5-12(25-4-2-20)14-13(10-6-21-22-7-10)16-9(8-24)1-3-23(16)17(14)15(11)19/h5-7,9,24H,1,3-4,8H2,(H,21,22).
What are the key properties of 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile?
2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile has a molecular weight of 377.23 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,8-dichloro-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]oxy]acetonitrile is sourced from PubChem (CID 170427399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).