3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide

C16H18N4O2 — CID 53028163

IUPAC3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1cnc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C16H18N4O2/c1-10(2)18-13(21)7-8-20-9-17-14-11-5-3-4-6-12(11)19-15(14)16(20)22/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,21)
InChIKeyGPFIWGIXQRUSLS-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.79
Rot. Bonds4

About 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide

3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide (PubChem CID 53028163) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
PubChem CID53028163
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1cnc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C16H18N4O2/c1-10(2)18-13(21)7-8-20-9-17-14-11-5-3-4-6-12(11)19-15(14)16(20)22/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,21)
InChIKeyGPFIWGIXQRUSLS-UHFFFAOYSA-N
XLogP1.79
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.79
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-[(1S)-1-phenylethyl]propanamide
CID 51691496
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
N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028275
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93058191
dimethyl-[3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propyl]azanium
CID 6955520
N-cyclohexyl-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525531
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
CID 658621
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589
3-[3-[cyclohexyl(methyl)amino]propyl]-5H-pyrimido[5,4-b]indol-4-one
CID 6623456
2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide
CID 18525561

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide (CID 53028163) is 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1cnc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide?
The InChIKey is GPFIWGIXQRUSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10(2)18-13(21)7-8-20-9-17-14-11-5-3-4-6-12(11)19-15(14)16(20)22/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide?
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide has a molecular weight of 298.35 g/mol, XLogP of 1.79, 4 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-propan-2-ylpropanamide is sourced from PubChem (CID 53028163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).