4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one

C37H46N2O2 — CID 91007602

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

4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one (PubChem CID 91007602) has the molecular formula C37H46N2O2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one
• PubChem CID: 91007602
• Molecular Formula: C37H46N2O2
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.36
• IUPAC Name: 4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one
• SMILES: CCCCCCC(C)(c1ccc(NCCc2c[nH]c3c(C(C)O)cccc23)c(C)c1)c1ccc(C)c2c1CCC2=O
• InChI: InChI=1S/C37H46N2O2/c1-6-7-8-9-20-37(5,32-16-13-24(2)35-31(32)15-18-34(35)41)28-14-17-33(25(3)22-28)38-21-19-27-23-39-36-29(26(4)40)11-10-12-30(27)36/h10-14,16-17,22-23,26,38-40H,6-9,15,18-21H2,1-5H3
• InChIKey: UVZDNKOTECZGQW-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 65.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one (CID 91007602) is 4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one.

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

The canonical SMILES for 4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one is CCCCCCC(C)(c1ccc(NCCc2c[nH]c3c(C(C)O)cccc23)c(C)c1)c1ccc(C)c2c1CCC2=O.

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

The InChIKey is UVZDNKOTECZGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O2/c1-6-7-8-9-20-37(5,32-16-13-24(2)35-31(32)15-18-34(35)41)28-14-17-33(25(3)22-28)38-21-19-27-23-39-36-29(26(4)40)11-10-12-30(27)36/h10-14,16-17,22-23,26,38-40H,6-9,15,18-21H2,1-5H3.

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

4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one has a molecular weight of 550.79 g/mol, XLogP of 8.90, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylphenyl]octan-2-yl]-7-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 91007602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).