(Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid

C29H26F3N5O3 — CID 155561286

IUPAC(Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CC(=O)n2cc(/C(C#N)=C/c3cccc4cnccc34)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25N5O.C2HF3O2/c1-30-11-13-31(14-12-30)19-27(33)32-18-25(24-7-2-3-8-26(24)32)22(16-28)15-20-5-4-6-21-17-29-10-9-23(20)21;3-2(4,5)1(6)7/h2-10,15,17-18H,11-14,19H2,1H3;(H,6,7)/b22-15+;
InChIKeyVPEURFKANGJFKF-WXXHTBLMSA-N
MW549.55 g/mol
LogP4.77
Rot. Bonds4

About (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid

(Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid (PubChem CID 155561286) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid
PubChem CID155561286
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC Name(Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CC(=O)n2cc(/C(C#N)=C/c3cccc4cnccc34)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25N5O.C2HF3O2/c1-30-11-13-31(14-12-30)19-27(33)32-18-25(24-7-2-3-8-26(24)32)22(16-28)15-20-5-4-6-21-17-29-10-9-23(20)21;3-2(4,5)1(6)7/h2-10,15,17-18H,11-14,19H2,1H3;(H,6,7)/b22-15+;
InChIKeyVPEURFKANGJFKF-WXXHTBLMSA-N
XLogP4.77
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid (CID 155561286) is (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid is CN1CCN(CC(=O)n2cc(/C(C#N)=C/c3cccc4cnccc34)c3ccccc32)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VPEURFKANGJFKF-WXXHTBLMSA-N. The full InChI is InChI=1S/C27H25N5O.C2HF3O2/c1-30-11-13-31(14-12-30)19-27(33)32-18-25(24-7-2-3-8-26(24)32)22(16-28)15-20-5-4-6-21-17-29-10-9-23(20)21;3-2(4,5)1(6)7/h2-10,15,17-18H,11-14,19H2,1H3;(H,6,7)/b22-15+;.
What are the key properties of (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid?
(Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 549.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-isoquinolin-5-yl-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-3-yl]prop-2-enenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155561286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).