[1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

C29H32F3N5O4 — CID 67610326

IUPAC[1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)C(=O)C(OC(=O)C(F)(F)F)n1cc(-c2nc3ccccc3n(CCCCCN)c2=O)c2ccccc21
InChIInChI=1S/C29H32F3N5O4/c1-3-35(4-2)26(39)27(41-28(40)29(30,31)32)37-18-20(19-12-6-8-14-22(19)37)24-25(38)36(17-11-5-10-16-33)23-15-9-7-13-21(23)34-24/h6-9,12-15,18,27H,3-5,10-11,16-17,33H2,1-2H3
InChIKeyHREAMABQQVPOJH-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.62
Rot. Bonds11

About [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67610326) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID67610326
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name[1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)C(=O)C(OC(=O)C(F)(F)F)n1cc(-c2nc3ccccc3n(CCCCCN)c2=O)c2ccccc21
InChIInChI=1S/C29H32F3N5O4/c1-3-35(4-2)26(39)27(41-28(40)29(30,31)32)37-18-20(19-12-6-8-14-22(19)37)24-25(38)36(17-11-5-10-16-33)23-15-9-7-13-21(23)34-24/h6-9,12-15,18,27H,3-5,10-11,16-17,33H2,1-2H3
InChIKeyHREAMABQQVPOJH-UHFFFAOYSA-N
XLogP4.62
TPSA112.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67610326) is [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is CCN(CC)C(=O)C(OC(=O)C(F)(F)F)n1cc(-c2nc3ccccc3n(CCCCCN)c2=O)c2ccccc21.
What is the InChIKey of [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is HREAMABQQVPOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-3-35(4-2)26(39)27(41-28(40)29(30,31)32)37-18-20(19-12-6-8-14-22(19)37)24-25(38)36(17-11-5-10-16-33)23-15-9-7-13-21(23)34-24/h6-9,12-15,18,27H,3-5,10-11,16-17,33H2,1-2H3.
What are the key properties of [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 571.60 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(5-aminopentyl)-3-oxoquinoxalin-2-yl]indol-1-yl]-2-(diethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).