2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid

C22H19F3N4O4 — CID 11167068

IUPAC2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2.C2HF3O2/c21-20(22)23-10-5-11-24-17-13-7-2-3-8-14(13)18(25)16(17)12-6-1-4-9-15(12)19(24)26;3-2(4,5)1(6)7/h1-4,6-9H,5,10-11H2,(H4,21,22,23);(H,6,7)
InChIKeyMECYMJPEQHSCNZ-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.51
Rot. Bonds4

About 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid

2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 11167068) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID11167068
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2.C2HF3O2/c21-20(22)23-10-5-11-24-17-13-7-2-3-8-14(13)18(25)16(17)12-6-1-4-9-15(12)19(24)26;3-2(4,5)1(6)7/h1-4,6-9H,5,10-11H2,(H4,21,22,23);(H,6,7)
InChIKeyMECYMJPEQHSCNZ-UHFFFAOYSA-N
XLogP2.51
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid (CID 11167068) is 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid is NC(N)=NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is MECYMJPEQHSCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C2HF3O2/c21-20(22)23-10-5-11-24-17-13-7-2-3-8-14(13)18(25)16(17)12-6-1-4-9-15(12)19(24)26;3-2(4,5)1(6)7/h1-4,6-9H,5,10-11H2,(H4,21,22,23);(H,6,7).
What are the key properties of 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid?
2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 460.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11167068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).