3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide

C21H20N4O2 — CID 51691496

IUPAC3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCn1cnc2c([nH]c3ccccc32)c1=O)c1ccccc1
InChIInChI=1S/C21H20N4O2/c1-14(15-7-3-2-4-8-15)23-18(26)11-12-25-13-22-19-16-9-5-6-10-17(16)24-20(19)21(25)27/h2-10,13-14,24H,11-12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyVZIRIFOTSXHHTD-AWEZNQCLSA-N
MW360.42 g/mol
LogP3.15
Rot. Bonds5

About 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide

3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 51691496) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
PubChem CID51691496
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCn1cnc2c([nH]c3ccccc32)c1=O)c1ccccc1
InChIInChI=1S/C21H20N4O2/c1-14(15-7-3-2-4-8-15)23-18(26)11-12-25-13-22-19-16-9-5-6-10-17(16)24-20(19)21(25)27/h2-10,13-14,24H,11-12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyVZIRIFOTSXHHTD-AWEZNQCLSA-N
XLogP3.15
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
CID 53028163
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93058191
N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 45499845
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)propanamide
CID 18134744
N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028275
3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 50827199
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
dimethyl-[3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propyl]azanium
CID 6955520
2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide
CID 18525561
N-cyclohexyl-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525531

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (CID 51691496) is 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)CCn1cnc2c([nH]c3ccccc32)c1=O)c1ccccc1.
What is the InChIKey of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is VZIRIFOTSXHHTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14(15-7-3-2-4-8-15)23-18(26)11-12-25-13-22-19-16-9-5-6-10-17(16)24-20(19)21(25)27/h2-10,13-14,24H,11-12H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 360.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 51691496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).