5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one

C25H21N3O2 — CID 53026427

IUPAC5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1cccc(Cn2cnc3c4ccccc4n(Cc4ccccc4)c3c2=O)c1
InChIInChI=1S/C25H21N3O2/c1-30-20-11-7-10-19(14-20)15-27-17-26-23-21-12-5-6-13-22(21)28(24(23)25(27)29)16-18-8-3-2-4-9-18/h2-14,17H,15-16H2,1H3
InChIKeySZLBYYCQQBESEC-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.46
Rot. Bonds5

About 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one

5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026427) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026427
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1cccc(Cn2cnc3c4ccccc4n(Cc4ccccc4)c3c2=O)c1
InChIInChI=1S/C25H21N3O2/c1-30-20-11-7-10-19(14-20)15-27-17-26-23-21-12-5-6-13-22(21)28(24(23)25(27)29)16-18-8-3-2-4-9-18/h2-14,17H,15-16H2,1H3
InChIKeySZLBYYCQQBESEC-UHFFFAOYSA-N
XLogP4.46
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 3416533
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
17-Methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
CID 44318917
8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 914878
3-[2-(4-Methoxy-phenyl)-ethyl]-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 917283
3-[(4-Fluorophenyl)methyl]-8-methoxy-5-methylpyrimido[5,4-b]indol-4-one
CID 1868402
8-Fluoro-3-(4-methoxy-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1870623
3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 2031970
3-(3-ethoxypropyl)-7-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 662745
3-(2-Cyclohex-1-enyl-ethyl)-7-methoxy-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 936087
Zinc04785183
CID 5343326

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026427) is 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one is COc1cccc(Cn2cnc3c4ccccc4n(Cc4ccccc4)c3c2=O)c1.
What is the InChIKey of 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is SZLBYYCQQBESEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-30-20-11-7-10-19(14-20)15-27-17-26-23-21-12-5-6-13-22(21)28(24(23)25(27)29)16-18-8-3-2-4-9-18/h2-14,17H,15-16H2,1H3.
What are the key properties of 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 395.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).