N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide

C27H23ClN4O3 — CID 53025990

About N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (PubChem CID 53025990) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
• PubChem CID: 53025990
• Molecular Formula: C27H23ClN4O3
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
• SMILES: COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCc4ccccc4Cl)c3c2=O)cc1
• InChI: InChI=1S/C27H23ClN4O3/c1-35-20-12-10-18(11-13-20)15-31-17-30-25-21-7-3-5-9-23(21)32(26(25)27(31)34)16-24(33)29-14-19-6-2-4-8-22(19)28/h2-13,17H,14-16H2,1H3,(H,29,33)
• InChIKey: NTYXCJUGQVHHHS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (CID 53025990) is N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCc4ccccc4Cl)c3c2=O)cc1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?

The InChIKey is NTYXCJUGQVHHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-35-20-12-10-18(11-13-20)15-31-17-30-25-21-7-3-5-9-23(21)32(26(25)27(31)34)16-24(33)29-14-19-6-2-4-8-22(19)28/h2-13,17H,14-16H2,1H3,(H,29,33).

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?

N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide has a molecular weight of 486.96 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is sourced from PubChem (CID 53025990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).