4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one

C30H33N3O2 — CID 91545073

About 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one

4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one (PubChem CID 91545073) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one.

Molecular Properties

• Compound Name: 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one
• PubChem CID: 91545073
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one
• SMILES: Cc1cc(/N=C2\C=CC(C)CC3=C2CCC3=O)ccc1NCCc1c[nH]c2c(C(C)O)cccc12
• InChI: InChI=1S/C30H33N3O2/c1-18-7-10-28(25-9-12-29(35)26(25)15-18)33-22-8-11-27(19(2)16-22)31-14-13-21-17-32-30-23(20(3)34)5-4-6-24(21)30/h4-8,10-11,16-18,20,31-32,34H,9,12-15H2,1-3H3/b33-28+
• InChIKey: GUYDSFGGYKBHTL-PJJLUWSFSA-N
• XLogP: 6.51
• TPSA: 77.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one?

The IUPAC name of 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one (CID 91545073) is 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one.

What is the SMILES notation for 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one?

The canonical SMILES for 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one is Cc1cc(/N=C2\C=CC(C)CC3=C2CCC3=O)ccc1NCCc1c[nH]c2c(C(C)O)cccc12.

What is the InChIKey of 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one?

The InChIKey is GUYDSFGGYKBHTL-PJJLUWSFSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-18-7-10-28(25-9-12-29(35)26(25)15-18)33-22-8-11-27(19(2)16-22)31-14-13-21-17-32-30-23(20(3)34)5-4-6-24(21)30/h4-8,10-11,16-18,20,31-32,34H,9,12-15H2,1-3H3/b33-28+.

What are the key properties of 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one?

4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one has a molecular weight of 467.61 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]imino-7-methyl-2,3,7,8-tetrahydroazulen-1-one is sourced from PubChem (CID 91545073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).