3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one

C22H22F3N3O2 — CID 178161960

IUPAC3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
SMILESC#CCCC(N)(N)CCC1(c2ccc(O)cc2)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C22H22F3N3O2/c1-2-3-11-20(26,27)12-13-21(14-7-9-15(29)10-8-14)16-5-4-6-17(22(23,24)25)18(16)28-19(21)30/h1,4-10,29H,3,11-13,26-27H2,(H,28,30)
InChIKeyLPARLFKMBISYNV-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.46
Rot. Bonds6

About 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one

3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one (PubChem CID 178161960) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
PubChem CID178161960
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
SMILESC#CCCC(N)(N)CCC1(c2ccc(O)cc2)C(=O)Nc2c(C(F)(F)F)cccc21
InChIInChI=1S/C22H22F3N3O2/c1-2-3-11-20(26,27)12-13-21(14-7-9-15(29)10-8-14)16-5-4-6-17(22(23,24)25)18(16)28-19(21)30/h1,4-10,29H,3,11-13,26-27H2,(H,28,30)
InChIKeyLPARLFKMBISYNV-UHFFFAOYSA-N
XLogP3.46
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one (CID 178161960) is 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one is C#CCCC(N)(N)CCC1(c2ccc(O)cc2)C(=O)Nc2c(C(F)(F)F)cccc21.
What is the InChIKey of 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is LPARLFKMBISYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-2-3-11-20(26,27)12-13-21(14-7-9-15(29)10-8-14)16-5-4-6-17(22(23,24)25)18(16)28-19(21)30/h1,4-10,29H,3,11-13,26-27H2,(H,28,30).
What are the key properties of 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 417.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diaminohept-6-ynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 178161960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).