5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one

C27H25N3O3 — CID 53026415

IUPAC5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1OC
InChIInChI=1S/C27H25N3O3/c1-32-23-13-12-19(16-24(23)33-2)14-15-29-18-28-25-21-10-6-7-11-22(21)30(26(25)27(29)31)17-20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3
InChIKeyHNBPVJJHRTUDJL-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.66
Rot. Bonds7

About 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one

5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026415) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026415
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1OC
InChIInChI=1S/C27H25N3O3/c1-32-23-13-12-19(16-24(23)33-2)14-15-29-18-28-25-21-10-6-7-11-22(21)30(26(25)27(29)31)17-20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3
InChIKeyHNBPVJJHRTUDJL-UHFFFAOYSA-N
XLogP4.66
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026416
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026420
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
CID 53026419
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026503
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026370

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one (CID 53026415) is 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one is COc1ccc(CCn2cnc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1OC.
What is the InChIKey of 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is HNBPVJJHRTUDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-32-23-13-12-19(16-24(23)33-2)14-15-29-18-28-25-21-10-6-7-11-22(21)30(26(25)27(29)31)17-20-8-4-3-5-9-20/h3-13,16,18H,14-15,17H2,1-2H3.
What are the key properties of 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one?
5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 439.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).