N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide

C17H23BrN4O2 — CID 52950926

IUPACN-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide
SMILESNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H23BrN4O2/c18-12-4-5-13-14(11-22-15(13)10-12)16(23)17(24)21-9-3-8-20-7-2-1-6-19/h4-5,10-11,20,22H,1-3,6-9,19H2,(H,21,24)
InChIKeyIAMCWSVWBJVYIO-UHFFFAOYSA-N
MW395.30 g/mol
LogP1.95
Rot. Bonds10

About N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide

N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide (PubChem CID 52950926) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide
PubChem CID52950926
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC NameN-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide
SMILESNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H23BrN4O2/c18-12-4-5-13-14(11-22-15(13)10-12)16(23)17(24)21-9-3-8-20-7-2-1-6-19/h4-5,10-11,20,22H,1-3,6-9,19H2,(H,21,24)
InChIKeyIAMCWSVWBJVYIO-UHFFFAOYSA-N
XLogP1.95
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide (CID 52950926) is N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide is NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is IAMCWSVWBJVYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c18-12-4-5-13-14(11-22-15(13)10-12)16(23)17(24)21-9-3-8-20-7-2-1-6-19/h4-5,10-11,20,22H,1-3,6-9,19H2,(H,21,24).
What are the key properties of N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide?
N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 395.30 g/mol, XLogP of 1.95, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 52950926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).