2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile

C13H9Cl2N5 — CID 170427076

IUPAC2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H9Cl2N5/c14-9-3-10(17-2-1-16)11-8(7-4-19-20-5-7)6-18-13(11)12(9)15/h3-6,17-18H,2H2,(H,19,20)
InChIKeyLDYDVDITPUKJOQ-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.80
Rot. Bonds3

About 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile

2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile (PubChem CID 170427076) has the molecular formula C13H9Cl2N5 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile
PubChem CID170427076
Molecular FormulaC13H9Cl2N5
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H9Cl2N5/c14-9-3-10(17-2-1-16)11-8(7-4-19-20-5-7)6-18-13(11)12(9)15/h3-6,17-18H,2H2,(H,19,20)
InChIKeyLDYDVDITPUKJOQ-UHFFFAOYSA-N
XLogP3.80
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile (CID 170427076) is 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile is N#CCNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile?
The InChIKey is LDYDVDITPUKJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N5/c14-9-3-10(17-2-1-16)11-8(7-4-19-20-5-7)6-18-13(11)12(9)15/h3-6,17-18H,2H2,(H,19,20).
What are the key properties of 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile?
2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile has a molecular weight of 306.16 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]acetonitrile is sourced from PubChem (CID 170427076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).