2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione

C27H30N2O2 — CID 7288659

About 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione

2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 7288659) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
• PubChem CID: 7288659
• Molecular Formula: C27H30N2O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.23
• IUPAC Name: 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
• SMILES: CCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1C(=O)CC(c2ccccc2)CC1=O
• InChI: InChI=1S/C27H30N2O2/c1-3-9-24(28-15-14-21-18(2)29-23-13-8-7-12-22(21)23)27-25(30)16-20(17-26(27)31)19-10-5-4-6-11-19/h4-8,10-13,20,27,29H,3,9,14-17H2,1-2H3/b28-24+
• InChIKey: OJRIGUQXSARDDP-ZZIIXHQDSA-N
• XLogP: 5.59
• TPSA: 62.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?

The IUPAC name of 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione (CID 7288659) is 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione.

What is the SMILES notation for 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?

The canonical SMILES for 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione is CCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1C(=O)CC(c2ccccc2)CC1=O.

What is the InChIKey of 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?

The InChIKey is OJRIGUQXSARDDP-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-3-9-24(28-15-14-21-18(2)29-23-13-8-7-12-22(21)23)27-25(30)16-20(17-26(27)31)19-10-5-4-6-11-19/h4-8,10-13,20,27,29H,3,9,14-17H2,1-2H3/b28-24+.

What are the key properties of 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?

2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 414.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 7288659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).