3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

C23H23BrN4O2 — CID 47080291

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CCn2cnc3ccc(Br)cc3c2=O)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C23H23BrN4O2/c1-13-8-16(22-18(9-13)14(2)15(3)27-22)11-25-21(29)6-7-28-12-26-20-5-4-17(24)10-19(20)23(28)30/h4-5,8-10,12,27H,6-7,11H2,1-3H3,(H,25,29)
InChIKeyGTFHOWQCKLRNQH-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.27
Rot. Bonds5

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide (PubChem CID 47080291) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
PubChem CID47080291
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CCn2cnc3ccc(Br)cc3c2=O)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C23H23BrN4O2/c1-13-8-16(22-18(9-13)14(2)15(3)27-22)11-25-21(29)6-7-28-12-26-20-5-4-17(24)10-19(20)23(28)30/h4-5,8-10,12,27H,6-7,11H2,1-3H3,(H,25,29)
InChIKeyGTFHOWQCKLRNQH-UHFFFAOYSA-N
XLogP4.27
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide with MolForge

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Related Compounds

3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 24622378
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 51330900
methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate
CID 43074401
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 31113625
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-phenylphenyl)propanamide
CID 46580979
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 55512357
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-iodophenyl)propanamide
CID 30286634
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
N-[3-(aminomethyl)pentan-3-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 119571304
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
CID 98474413
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide (CID 47080291) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide is Cc1cc(CNC(=O)CCn2cnc3ccc(Br)cc3c2=O)c2[nH]c(C)c(C)c2c1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
The InChIKey is GTFHOWQCKLRNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2/c1-13-8-16(22-18(9-13)14(2)15(3)27-22)11-25-21(29)6-7-28-12-26-20-5-4-17(24)10-19(20)23(28)30/h4-5,8-10,12,27H,6-7,11H2,1-3H3,(H,25,29).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide has a molecular weight of 467.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide is sourced from PubChem (CID 47080291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).