N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide

C23H25N5O2 — CID 18525555

IUPACN-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
SMILESCCN(CCCNC(=O)Cn1cnc2c([nH]c3ccccc32)c1=O)c1ccccc1
InChIInChI=1S/C23H25N5O2/c1-2-27(17-9-4-3-5-10-17)14-8-13-24-20(29)15-28-16-25-21-18-11-6-7-12-19(18)26-22(21)23(28)30/h3-7,9-12,16,26H,2,8,13-15H2,1H3,(H,24,29)
InChIKeyILUNONRQGMDDJT-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.91
Rot. Bonds8

About N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide

N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide (PubChem CID 18525555) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
PubChem CID18525555
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
SMILESCCN(CCCNC(=O)Cn1cnc2c([nH]c3ccccc32)c1=O)c1ccccc1
InChIInChI=1S/C23H25N5O2/c1-2-27(17-9-4-3-5-10-17)14-8-13-24-20(29)15-28-16-25-21-18-11-6-7-12-19(18)26-22(21)23(28)30/h3-7,9-12,16,26H,2,8,13-15H2,1H3,(H,24,29)
InChIKeyILUNONRQGMDDJT-UHFFFAOYSA-N
XLogP2.91
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide (CID 18525555) is N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide is CCN(CCCNC(=O)Cn1cnc2c([nH]c3ccccc32)c1=O)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide?
The InChIKey is ILUNONRQGMDDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-27(17-9-4-3-5-10-17)14-8-13-24-20(29)15-28-16-25-21-18-11-6-7-12-19(18)26-22(21)23(28)30/h3-7,9-12,16,26H,2,8,13-15H2,1H3,(H,24,29).
What are the key properties of N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide?
N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide has a molecular weight of 403.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide is sourced from PubChem (CID 18525555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).