[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde

C29H28F3N4O6+ — CID 161348293

IUPAC[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(-c2ccc(C[NH3+])o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=CC(F)(F)F
InChIInChI=1S/C27H26N4O5.C2HF3O/c1-35-22-10-8-19(21-9-7-18(15-28)36-21)24-23(22)20(16-29-24)25(32)27(34)31-13-11-30(12-14-31)26(33)17-5-3-2-4-6-17;3-2(4,5)1-6/h2-10,16,29H,11-15,28H2,1H3;1H/p+1
InChIKeyVNPCUCYDYUNBJD-UHFFFAOYSA-O
MW585.56 g/mol
LogP3.09
Rot. Bonds6

About [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde

[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde (PubChem CID 161348293) has the molecular formula C29H28F3N4O6+ and a molecular weight of 585.56 g/mol. Its IUPAC name is [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde
PubChem CID161348293
Molecular FormulaC29H28F3N4O6+
Molecular Weight585.56 g/mol
Exact Mass585.20
IUPAC Name[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(-c2ccc(C[NH3+])o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=CC(F)(F)F
InChIInChI=1S/C27H26N4O5.C2HF3O/c1-35-22-10-8-19(21-9-7-18(15-28)36-21)24-23(22)20(16-29-24)25(32)27(34)31-13-11-30(12-14-31)26(33)17-5-3-2-4-6-17;3-2(4,5)1-6/h2-10,16,29H,11-15,28H2,1H3;1H/p+1
InChIKeyVNPCUCYDYUNBJD-UHFFFAOYSA-O
XLogP3.09
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde (CID 161348293) is [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde is COc1ccc(-c2ccc(C[NH3+])o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=CC(F)(F)F.
What is the InChIKey of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde?
The InChIKey is VNPCUCYDYUNBJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N4O5.C2HF3O/c1-35-22-10-8-19(21-9-7-18(15-28)36-21)24-23(22)20(16-29-24)25(32)27(34)31-13-11-30(12-14-31)26(33)17-5-3-2-4-6-17;3-2(4,5)1-6/h2-10,16,29H,11-15,28H2,1H3;1H/p+1.
What are the key properties of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde?
[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde has a molecular weight of 585.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methylazanium;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161348293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).