6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine

C13H11Cl2FN4 — CID 170426818

IUPAC6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine
SMILESFCCNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H11Cl2FN4/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,1-2H2,(H,19,20)
InChIKeyFTLXASCEKACAOB-UHFFFAOYSA-N
MW313.16 g/mol
LogP4.25
Rot. Bonds4

About 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine

6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine (PubChem CID 170426818) has the molecular formula C13H11Cl2FN4 and a molecular weight of 313.16 g/mol. Its IUPAC name is 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine.

Molecular Properties

Compound Name6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine
PubChem CID170426818
Molecular FormulaC13H11Cl2FN4
Molecular Weight313.16 g/mol
Exact Mass312.03
IUPAC Name6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine
SMILESFCCNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C13H11Cl2FN4/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,1-2H2,(H,19,20)
InChIKeyFTLXASCEKACAOB-UHFFFAOYSA-N
XLogP4.25
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

US20230391786, Example 170
CID 170426687
US20230391786, Example 256
CID 170426856
US20230391786, Example 225
CID 170426951
US20230391786, Example 275
CID 170427041
US20230391786, Example 122
CID 170427066
US20230391786, Example 186
CID 170427139
US20230391786, Example 337
CID 170427186
US20230391786, Example 219
CID 170427213
US20230391786, Example 263
CID 170427235
US20230391786, Example 208
CID 170427473
US20230391786, Example 171
CID 170427560
US20230391786, Example 187
CID 170427620

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine?
The IUPAC name of 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine (CID 170426818) is 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine.
What is the SMILES notation for 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine?
The canonical SMILES for 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine is FCCNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine?
The InChIKey is FTLXASCEKACAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN4/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,1-2H2,(H,19,20).
What are the key properties of 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine?
6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine has a molecular weight of 313.16 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-(2-fluoroethyl)-3-(1H-pyrazol-4-yl)-1H-indol-4-amine is sourced from PubChem (CID 170426818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).