9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

C17H21N5O — CID 665149

IUPAC9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c12
InChIInChI=1S/C17H21N5O/c1-12-3-2-4-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-5-18-6-8-21/h2-4,11,18,20H,5-10H2,1H3
InChIKeyNYDWQWIBZYJSOW-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.09
Rot. Bonds3

About 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 665149) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID665149
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c12
InChIInChI=1S/C17H21N5O/c1-12-3-2-4-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-5-18-6-8-21/h2-4,11,18,20H,5-10H2,1H3
InChIKeyNYDWQWIBZYJSOW-UHFFFAOYSA-N
XLogP1.09
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Rutaecarpine
CID 65752
Rhetsinine
CID 99652
2-(piperazin-1-ylcarbonyl)-1H-indole
CID 921599
Fumiquinazoline F
CID 10089772
Evodiamine, derivative of
CID 156372
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4060730
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
(4-ethylpiperazin-1-yl)(1H-indol-2-yl)methanone
CID 11821243
Fiscalin B
CID 10091548
N-Benzyl,N-methyl-1H-indole-2-carboxamide
CID 23020609
Gat100
CID 121453184
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 11676638

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 665149) is 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1cccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c12.
What is the InChIKey of 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is NYDWQWIBZYJSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-3-2-4-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-5-18-6-8-21/h2-4,11,18,20H,5-10H2,1H3.
What are the key properties of 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 311.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 665149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).