2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide

C22H27N5O3 — CID 4052223

IUPAC2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCn2ccnc2)c2ccccc21
InChIInChI=1S/C22H27N5O3/c1-3-26(4-2)20(28)15-27-14-18(17-8-5-6-9-19(17)27)21(29)22(30)24-10-7-12-25-13-11-23-16-25/h5-6,8-9,11,13-14,16H,3-4,7,10,12,15H2,1-2H3,(H,24,30)
InChIKeyGKMGWCUKRXAJHE-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.10
Rot. Bonds10

About 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide

2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide (PubChem CID 4052223) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide
PubChem CID4052223
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCn2ccnc2)c2ccccc21
InChIInChI=1S/C22H27N5O3/c1-3-26(4-2)20(28)15-27-14-18(17-8-5-6-9-19(17)27)21(29)22(30)24-10-7-12-25-13-11-23-16-25/h5-6,8-9,11,13-14,16H,3-4,7,10,12,15H2,1-2H3,(H,24,30)
InChIKeyGKMGWCUKRXAJHE-UHFFFAOYSA-N
XLogP2.10
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide?
The IUPAC name of 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide (CID 4052223) is 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide is CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCn2ccnc2)c2ccccc21.
What is the InChIKey of 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide?
The InChIKey is GKMGWCUKRXAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-26(4-2)20(28)15-27-14-18(17-8-5-6-9-19(17)27)21(29)22(30)24-10-7-12-25-13-11-23-16-25/h5-6,8-9,11,13-14,16H,3-4,7,10,12,15H2,1-2H3,(H,24,30).
What are the key properties of 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide?
2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide has a molecular weight of 409.49 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide is sourced from PubChem (CID 4052223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).