2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine

C34H41N5O2 — CID 57216691

About 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine

2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine (PubChem CID 57216691) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine
• PubChem CID: 57216691
• Molecular Formula: C34H41N5O2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.33
• IUPAC Name: 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine
• SMILES: CCOc1ccc(CCNC(C)CNc2nc(C)nc3c2c2ccccc2n3-c2c(C)cc(C)cc2C)cc1OC
• InChI: InChI=1S/C34H41N5O2/c1-8-41-29-14-13-26(19-30(29)40-7)15-16-35-24(5)20-36-33-31-27-11-9-10-12-28(27)39(34(31)38-25(6)37-33)32-22(3)17-21(2)18-23(32)4/h9-14,17-19,24,35H,8,15-16,20H2,1-7H3,(H,36,37,38)
• InChIKey: WNDUYVBUJNLPFW-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 73.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine?

The IUPAC name of 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine (CID 57216691) is 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine.

What is the SMILES notation for 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine?

The canonical SMILES for 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine is CCOc1ccc(CCNC(C)CNc2nc(C)nc3c2c2ccccc2n3-c2c(C)cc(C)cc2C)cc1OC.

What is the InChIKey of 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine?

The InChIKey is WNDUYVBUJNLPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O2/c1-8-41-29-14-13-26(19-30(29)40-7)15-16-35-24(5)20-36-33-31-27-11-9-10-12-28(27)39(34(31)38-25(6)37-33)32-22(3)17-21(2)18-23(32)4/h9-14,17-19,24,35H,8,15-16,20H2,1-7H3,(H,36,37,38).

What are the key properties of 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine?

2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine has a molecular weight of 551.74 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-N-[2-methyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-yl]propane-1,2-diamine is sourced from PubChem (CID 57216691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).