3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide

C23H24N4O4 — CID 53028239

IUPAC3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NCCc4ccccc4)cnc3c2cc1OC
InChIInChI=1S/C23H24N4O4/c1-30-18-12-16-17(13-19(18)31-2)26-22-21(16)25-14-27(23(22)29)11-9-20(28)24-10-8-15-6-4-3-5-7-15/h3-7,12-14,26H,8-11H2,1-2H3,(H,24,28)
InChIKeySOCRYVXWUFPBDT-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.64
Rot. Bonds8

About 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide

3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide (PubChem CID 53028239) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
PubChem CID53028239
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NCCc4ccccc4)cnc3c2cc1OC
InChIInChI=1S/C23H24N4O4/c1-30-18-12-16-17(13-19(18)31-2)26-22-21(16)25-14-27(23(22)29)11-9-20(28)24-10-8-15-6-4-3-5-7-15/h3-7,12-14,26H,8-11H2,1-2H3,(H,24,28)
InChIKeySOCRYVXWUFPBDT-UHFFFAOYSA-N
XLogP2.64
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028242
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93058191
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide
CID 53028252
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)acetamide
CID 53028070
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39378134
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
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-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide (CID 53028239) is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide is COc1cc2[nH]c3c(=O)n(CCC(=O)NCCc4ccccc4)cnc3c2cc1OC.
What is the InChIKey of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is SOCRYVXWUFPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-30-18-12-16-17(13-19(18)31-2)26-22-21(16)25-14-27(23(22)29)11-9-20(28)24-10-8-15-6-4-3-5-7-15/h3-7,12-14,26H,8-11H2,1-2H3,(H,24,28).
What are the key properties of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide?
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 420.47 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 53028239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).