3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one

C24H28N4O — CID 23604607

IUPAC3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCCCCN(CCCn1cnc2c([nH]c3ccccc32)c1=O)Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-2-3-14-27(17-19-10-5-4-6-11-19)15-9-16-28-18-25-22-20-12-7-8-13-21(20)26-23(22)24(28)29/h4-8,10-13,18,26H,2-3,9,14-17H2,1H3
InChIKeyLMGJZTVVYCKZRN-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.57
Rot. Bonds9

About 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one

3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 23604607) has the molecular formula C24H28N4O and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID23604607
Molecular FormulaC24H28N4O
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC Name3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCCCCN(CCCn1cnc2c([nH]c3ccccc32)c1=O)Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-2-3-14-27(17-19-10-5-4-6-11-19)15-9-16-28-18-25-22-20-12-7-8-13-21(20)26-23(22)24(28)29/h4-8,10-13,18,26H,2-3,9,14-17H2,1H3
InChIKeyLMGJZTVVYCKZRN-UHFFFAOYSA-N
XLogP4.57
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one (CID 23604607) is 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one is CCCCN(CCCn1cnc2c([nH]c3ccccc32)c1=O)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is LMGJZTVVYCKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-2-3-14-27(17-19-10-5-4-6-11-19)15-9-16-28-18-25-22-20-12-7-8-13-21(20)26-23(22)24(28)29/h4-8,10-13,18,26H,2-3,9,14-17H2,1H3.
What are the key properties of 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 388.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(butyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 23604607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).