2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide

C25H22N4O3 — CID 27371851

IUPAC2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)NCc1ccco1
InChIInChI=1S/C25H22N4O3/c1-17-9-10-21-20(12-17)23-24(29(21)15-22(30)26-13-19-8-5-11-32-19)25(31)28(16-27-23)14-18-6-3-2-4-7-18/h2-12,16H,13-15H2,1H3,(H,26,30)
InChIKeyNLKMRZFOMICMMM-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.62
Rot. Bonds6

About 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide

2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 27371851) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
PubChem CID27371851
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)NCc1ccco1
InChIInChI=1S/C25H22N4O3/c1-17-9-10-21-20(12-17)23-24(29(21)15-22(30)26-13-19-8-5-11-32-19)25(31)28(16-27-23)14-18-6-3-2-4-7-18/h2-12,16H,13-15H2,1H3,(H,26,30)
InChIKeyNLKMRZFOMICMMM-UHFFFAOYSA-N
XLogP3.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830621
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53026273
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 22424070
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
N-(furan-2-ylmethyl)-2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 6498433
2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 50830586
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50831931
N-(furan-2-ylmethyl)-3-[(6-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
CID 47061690

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide (CID 27371851) is 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide is Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)NCc1ccco1.
What is the InChIKey of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NLKMRZFOMICMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-17-9-10-21-20(12-17)23-24(29(21)15-22(30)26-13-19-8-5-11-32-19)25(31)28(16-27-23)14-18-6-3-2-4-7-18/h2-12,16H,13-15H2,1H3,(H,26,30).
What are the key properties of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide?
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 426.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 27371851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).